REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ix5_1_D DATA FIRST_RESID 17 DATA SEQUENCE KSSYFDLPPM EMSVAFPQAT PASTFPPCTS DYYHFNDLLT PEEQAIRKKV DATA SEQUENCE RECMEKEVAP IMTEYWEKAE FPFHITPKLG AMGVAGGSIK GYGCPGLSIT DATA SEQUENCE ANAIATAEIA RVDASCSTFI LVHSSLGMLT IALCGSEAQK EKYLPSLAQL DATA SEQUENCE NTVACWALTE PDNGSDASGL GTTATKVEGG WKINGQKRWI GNSTFADLLI DATA SEQUENCE IFARNTTTNQ INGFIVKKDA PGLKATKIPN KIGLRMVQNG DILLQNVFVP DATA SEQUENCE DEDRLPGVNS FQDTSKVLAV SRVMVAWQPI GISMGIYDMC HRYLKERKQF DATA SEQUENCE GAPLAAFQLN QQKLVQMLGN VQAMFLMGWR LCKLYETGQM TPGQASLGKA DATA SEQUENCE WISSKARETA SLGRELLGGN GILADFLVAK AFCDLEPIYT YEGTYDINTL DATA SEQUENCE VTGREVTGIA SFKPAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.437 176.600 -0.271 0.000 0.988 17 K CA 0.000 56.047 56.287 -0.400 0.000 0.838 17 K CB 0.000 32.358 32.500 -0.236 0.000 1.064 18 S N 0.754 116.340 115.700 -0.191 0.000 2.633 18 S HA 0.203 4.670 4.470 -0.006 0.000 0.271 18 S C -0.092 174.345 174.600 -0.272 0.000 1.112 18 S CA -0.018 58.008 58.200 -0.290 0.000 0.828 18 S CB 0.855 63.816 63.200 -0.398 0.000 1.086 18 S HN 0.895 nan 8.310 nan 0.000 0.461 19 S N 1.080 116.541 115.700 -0.400 0.000 2.561 19 S HA 0.023 4.490 4.470 -0.006 0.000 0.225 19 S C 0.959 175.520 174.600 -0.066 0.000 0.977 19 S CA 1.163 59.256 58.200 -0.178 0.000 0.926 19 S CB -0.623 62.532 63.200 -0.076 0.000 0.769 19 S HN 0.941 nan 8.310 nan 0.000 0.533 20 Y N -2.861 117.494 120.300 0.092 0.000 2.527 20 Y HA 0.511 5.057 4.550 -0.005 0.000 0.247 20 Y C 1.368 177.322 175.900 0.090 0.000 1.138 20 Y CA -1.611 56.532 58.100 0.072 0.000 1.228 20 Y CB -0.723 37.765 38.460 0.046 0.000 1.252 20 Y HN 0.143 nan 8.280 nan 0.000 0.531 21 F N 2.520 122.459 119.950 -0.019 0.000 2.126 21 F HA -0.182 4.342 4.527 -0.005 0.000 0.299 21 F C 1.463 177.288 175.800 0.042 0.000 1.096 21 F CA 2.051 60.067 58.000 0.026 0.000 1.255 21 F CB 0.063 39.038 39.000 -0.042 0.000 0.997 21 F HN 0.041 nan 8.300 nan 0.000 0.479 22 D N 0.290 120.782 120.400 0.154 0.000 2.348 22 D HA 0.078 4.714 4.640 -0.006 0.000 0.211 22 D C 0.758 177.071 176.300 0.021 0.000 0.998 22 D CA 0.199 54.248 54.000 0.081 0.000 0.873 22 D CB -0.055 40.818 40.800 0.121 0.000 0.925 22 D HN 0.189 nan 8.370 nan 0.000 0.524 23 L N 2.172 123.417 121.223 0.036 0.000 2.514 23 L HA 0.066 4.403 4.340 -0.006 0.000 0.280 23 L C -1.767 175.099 176.870 -0.007 0.000 1.223 23 L CA -1.189 53.669 54.840 0.030 0.000 0.864 23 L CB -0.268 41.831 42.059 0.065 0.000 1.118 23 L HN -0.204 nan 8.230 nan 0.000 0.494 24 P HA 0.175 nan 4.420 nan 0.000 0.272 24 P C -2.307 174.983 177.300 -0.017 0.000 1.223 24 P CA -0.898 62.193 63.100 -0.014 0.000 0.784 24 P CB -0.255 31.442 31.700 -0.005 0.000 0.923 25 P HA 0.028 nan 4.420 nan 0.000 0.269 25 P C 0.049 177.347 177.300 -0.003 0.000 1.205 25 P CA 0.229 63.319 63.100 -0.017 0.000 0.780 25 P CB 0.290 31.982 31.700 -0.012 0.000 0.858 26 M N 1.419 121.021 119.600 0.003 0.000 2.238 26 M HA 0.025 4.502 4.480 -0.006 0.000 0.347 26 M C 0.618 176.932 176.300 0.023 0.000 1.173 26 M CA -0.091 55.217 55.300 0.013 0.000 1.147 26 M CB 0.353 32.963 32.600 0.017 0.000 1.547 26 M HN 0.307 nan 8.290 nan 0.000 0.455 27 E N 2.352 122.564 120.200 0.021 0.000 2.413 27 E HA -0.066 4.281 4.350 -0.006 0.000 0.263 27 E C 0.467 177.094 176.600 0.045 0.000 1.015 27 E CA 0.181 56.596 56.400 0.024 0.000 0.916 27 E CB 0.853 30.563 29.700 0.016 0.000 0.947 27 E HN 0.610 nan 8.360 nan 0.000 0.440 28 M N 2.910 122.539 119.600 0.049 0.000 2.159 28 M HA -0.176 4.301 4.480 -0.006 0.000 0.263 28 M C 1.682 178.044 176.300 0.103 0.000 1.063 28 M CA 1.982 57.337 55.300 0.090 0.000 1.110 28 M CB -0.317 32.311 32.600 0.046 0.000 1.374 28 M HN 0.594 nan 8.290 nan 0.000 0.411 29 S N -1.624 114.108 115.700 0.054 0.000 2.419 29 S HA -0.090 4.376 4.470 -0.006 0.000 0.233 29 S C 1.712 176.329 174.600 0.028 0.000 1.016 29 S CA 1.398 59.620 58.200 0.037 0.000 0.974 29 S CB -0.923 62.285 63.200 0.015 0.000 0.786 29 S HN 0.370 nan 8.310 nan 0.000 0.492 30 V N 1.391 121.326 119.914 0.035 0.000 2.672 30 V HA 0.245 4.362 4.120 -0.006 0.000 0.242 30 V C 2.975 179.095 176.094 0.044 0.000 1.059 30 V CA 0.985 63.298 62.300 0.022 0.000 1.081 30 V CB -0.930 30.901 31.823 0.013 0.000 0.752 30 V HN 0.587 nan 8.190 nan 0.000 0.472 31 A N -0.954 121.917 122.820 0.085 0.000 1.930 31 A HA -0.052 4.265 4.320 -0.006 0.000 0.217 31 A C 1.139 178.865 177.584 0.236 0.000 1.175 31 A CA 1.534 53.648 52.037 0.128 0.000 0.627 31 A CB -0.222 18.856 19.000 0.129 0.000 0.815 31 A HN 0.475 nan 8.150 nan 0.000 0.443 32 F N -0.946 119.043 119.950 0.064 0.000 3.050 32 F HA 0.434 4.958 4.527 -0.006 0.000 0.382 32 F C -2.510 173.333 175.800 0.072 0.000 1.246 32 F CA -2.122 55.922 58.000 0.074 0.000 1.217 32 F CB 1.573 40.657 39.000 0.140 0.000 1.795 32 F HN -0.044 nan 8.300 nan 0.000 0.622 33 P HA -0.143 nan 4.420 nan 0.000 0.218 33 P C 1.394 178.564 177.300 -0.217 0.000 1.149 33 P CA 1.276 64.287 63.100 -0.147 0.000 0.817 33 P CB 0.233 31.842 31.700 -0.151 0.000 0.785 34 Q N -0.835 118.670 119.800 -0.492 0.000 2.124 34 Q HA -0.019 4.317 4.340 -0.006 0.000 0.202 34 Q C 0.613 176.486 176.000 -0.212 0.000 0.977 34 Q CA 0.898 56.452 55.803 -0.416 0.000 0.850 34 Q CB -0.169 28.203 28.738 -0.610 0.000 0.901 34 Q HN 0.174 nan 8.270 nan 0.000 0.429 35 A N 0.122 122.931 122.820 -0.019 0.000 2.386 35 A HA 0.479 4.796 4.320 -0.006 0.000 0.311 35 A C -0.636 177.150 177.584 0.335 0.000 1.068 35 A CA -0.681 51.457 52.037 0.168 0.000 0.743 35 A CB 1.487 20.558 19.000 0.118 0.000 1.258 35 A HN 0.010 nan 8.150 nan 0.000 0.429 36 T N 4.620 119.296 114.554 0.204 0.000 2.814 36 T HA 0.456 4.803 4.350 -0.006 0.000 0.297 36 T C -2.149 172.556 174.700 0.008 0.000 0.956 36 T CA -0.585 61.573 62.100 0.097 0.000 1.123 36 T CB 0.533 69.426 68.868 0.041 0.000 0.902 36 T HN 0.579 nan 8.240 nan 0.000 0.528 37 P HA 0.230 nan 4.420 nan 0.000 0.274 37 P C 0.599 177.722 177.300 -0.295 0.000 1.260 37 P CA -0.467 62.248 63.100 -0.641 0.000 0.793 37 P CB 0.562 31.919 31.700 -0.572 0.000 1.048 38 A N 0.683 123.338 122.820 -0.275 0.000 2.067 38 A HA -0.141 4.175 4.320 -0.006 0.000 0.219 38 A C 2.186 179.795 177.584 0.041 0.000 1.158 38 A CA 1.863 53.843 52.037 -0.096 0.000 0.661 38 A CB -1.781 17.200 19.000 -0.030 0.000 0.801 38 A HN 0.637 nan 8.150 nan 0.000 0.452 39 S N -0.460 115.233 115.700 -0.012 0.000 2.392 39 S HA -0.123 4.344 4.470 -0.006 0.000 0.232 39 S C 0.919 175.560 174.600 0.067 0.000 1.041 39 S CA 1.592 59.812 58.200 0.033 0.000 1.026 39 S CB -0.948 62.249 63.200 -0.006 0.000 0.845 39 S HN 0.421 nan 8.310 nan 0.000 0.465 40 T N 3.091 117.672 114.554 0.044 0.000 2.891 40 T HA 0.422 4.769 4.350 -0.006 0.000 0.315 40 T C -0.605 174.153 174.700 0.096 0.000 1.054 40 T CA -0.517 61.625 62.100 0.070 0.000 0.958 40 T CB -0.210 68.679 68.868 0.035 0.000 1.008 40 T HN 0.248 nan 8.240 nan 0.000 0.521 41 F N 6.872 126.827 119.950 0.008 0.000 2.538 41 F HA 0.258 4.781 4.527 -0.006 0.000 0.371 41 F C -1.414 174.407 175.800 0.036 0.000 1.087 41 F CA -1.966 56.045 58.000 0.019 0.000 1.250 41 F CB 0.554 39.566 39.000 0.021 0.000 1.110 41 F HN 0.353 nan 8.300 nan 0.000 0.570 42 P HA 0.065 nan 4.420 nan 0.000 0.268 42 P C -2.685 174.619 177.300 0.007 0.000 1.208 42 P CA -0.949 62.049 63.100 -0.169 0.000 0.777 42 P CB -0.272 31.261 31.700 -0.277 0.000 0.875 43 P HA 0.030 nan 4.420 nan 0.000 0.274 43 P C -0.264 177.085 177.300 0.082 0.000 1.231 43 P CA -0.321 62.828 63.100 0.083 0.000 0.790 43 P CB 0.542 32.279 31.700 0.062 0.000 0.951 44 C N 3.338 122.699 119.300 0.102 0.000 2.492 44 C HA 0.193 4.649 4.460 -0.006 0.000 0.362 44 C C 1.813 176.839 174.990 0.061 0.000 1.207 44 C CA 0.527 59.609 59.018 0.108 0.000 1.626 44 C CB -2.118 25.692 27.740 0.117 0.000 2.239 44 C HN 0.694 nan 8.230 nan 0.000 0.547 45 T N 0.045 114.631 114.554 0.054 0.000 3.044 45 T HA 0.009 4.355 4.350 -0.006 0.000 0.260 45 T C 1.510 176.245 174.700 0.059 0.000 1.019 45 T CA 0.612 62.708 62.100 -0.006 0.000 0.921 45 T CB -0.114 68.574 68.868 -0.299 0.000 1.053 45 T HN 0.727 nan 8.240 nan 0.000 0.533 46 S N 1.190 116.955 115.700 0.108 0.000 2.406 46 S HA -0.053 4.413 4.470 -0.006 0.000 0.228 46 S C 0.964 175.534 174.600 -0.049 0.000 1.020 46 S CA 0.412 58.570 58.200 -0.070 0.000 0.965 46 S CB -0.638 62.617 63.200 0.092 0.000 0.798 46 S HN 0.441 nan 8.310 nan 0.000 0.488 47 D N 0.642 121.054 120.400 0.021 0.000 2.455 47 D HA 0.079 4.716 4.640 -0.006 0.000 0.234 47 D C -0.032 176.189 176.300 -0.132 0.000 1.224 47 D CA -0.355 53.605 54.000 -0.066 0.000 0.999 47 D CB -0.172 40.607 40.800 -0.034 0.000 1.072 47 D HN 0.353 nan 8.370 nan 0.000 0.514 48 Y N 3.199 123.302 120.300 -0.328 0.000 2.524 48 Y HA 0.073 4.621 4.550 -0.003 0.000 0.270 48 Y C 0.436 176.276 175.900 -0.100 0.000 1.094 48 Y CA 0.454 58.450 58.100 -0.174 0.000 1.276 48 Y CB 0.150 38.538 38.460 -0.119 0.000 1.130 48 Y HN 0.269 nan 8.280 nan 0.000 0.536 49 Y N 1.198 121.075 120.300 -0.705 0.000 2.583 49 Y HA 0.227 4.776 4.550 -0.002 0.000 0.294 49 Y C 0.229 175.677 175.900 -0.752 0.000 1.170 49 Y CA -0.310 57.360 58.100 -0.718 0.000 1.265 49 Y CB -1.456 36.675 38.460 -0.549 0.000 1.119 49 Y HN 0.162 nan 8.280 nan 0.000 0.522 50 H N -0.134 118.541 119.070 -0.658 0.000 2.740 50 H HA -0.241 4.313 4.556 -0.004 0.000 0.327 50 H C 0.231 175.358 175.328 -0.336 0.000 1.077 50 H CA 0.467 56.264 56.048 -0.419 0.000 1.088 50 H CB -1.167 28.428 29.762 -0.278 0.000 1.619 50 H HN 0.477 nan 8.280 nan 0.000 0.386 51 F N 1.464 121.252 119.950 -0.270 0.000 2.456 51 F HA -0.112 4.412 4.527 -0.006 0.000 0.298 51 F C 2.200 177.921 175.800 -0.133 0.000 1.104 51 F CA 0.307 58.147 58.000 -0.267 0.000 1.435 51 F CB 0.005 38.611 39.000 -0.657 0.000 1.078 51 F HN 0.303 nan 8.300 nan 0.000 0.546 52 N N 0.553 119.216 118.700 -0.061 0.000 2.272 52 N HA -0.173 4.563 4.740 -0.006 0.000 0.185 52 N C 1.171 176.712 175.510 0.053 0.000 1.014 52 N CA 1.157 54.196 53.050 -0.018 0.000 0.870 52 N CB -0.533 37.881 38.487 -0.122 0.000 0.975 52 N HN 0.226 nan 8.380 nan 0.000 0.433 53 D N 0.351 120.802 120.400 0.084 0.000 2.271 53 D HA -0.104 4.533 4.640 -0.006 0.000 0.207 53 D C 1.374 177.722 176.300 0.081 0.000 0.983 53 D CA 0.653 54.724 54.000 0.119 0.000 0.878 53 D CB -0.003 40.883 40.800 0.143 0.000 0.920 53 D HN 0.361 nan 8.370 nan 0.000 0.479 54 L N -0.307 120.959 121.223 0.072 0.000 2.667 54 L HA 0.232 4.568 4.340 -0.006 0.000 0.232 54 L C 0.298 177.314 176.870 0.244 0.000 1.138 54 L CA -0.045 54.828 54.840 0.054 0.000 0.921 54 L CB 0.203 42.057 42.059 -0.342 0.000 1.180 54 L HN -0.168 nan 8.230 nan 0.000 0.487 55 L N -0.166 121.174 121.223 0.196 0.000 2.362 55 L HA 0.437 4.774 4.340 -0.006 0.000 0.271 55 L C 0.497 177.448 176.870 0.135 0.000 1.002 55 L CA -0.702 54.253 54.840 0.191 0.000 0.818 55 L CB 2.049 44.212 42.059 0.172 0.000 1.298 55 L HN 0.043 nan 8.230 nan 0.000 0.420 56 T N -1.720 112.905 114.554 0.118 0.000 2.900 56 T HA 0.139 4.485 4.350 -0.006 0.000 0.307 56 T C -1.574 173.166 174.700 0.065 0.000 1.065 56 T CA -1.287 60.863 62.100 0.083 0.000 1.105 56 T CB 0.771 69.680 68.868 0.067 0.000 0.979 56 T HN 0.464 nan 8.240 nan 0.000 0.544 57 P HA -0.113 nan 4.420 nan 0.000 0.217 57 P C 1.357 178.679 177.300 0.036 0.000 1.148 57 P CA 0.950 64.076 63.100 0.043 0.000 0.828 57 P CB -0.023 31.699 31.700 0.036 0.000 0.783 58 E N 0.217 120.437 120.200 0.033 0.000 2.072 58 E HA -0.165 4.181 4.350 -0.006 0.000 0.191 58 E C 2.107 178.721 176.600 0.023 0.000 0.985 58 E CA 1.128 57.543 56.400 0.024 0.000 0.801 58 E CB -0.995 28.716 29.700 0.019 0.000 0.750 58 E HN 0.582 nan 8.360 nan 0.000 0.452 59 E N 0.322 120.541 120.200 0.032 0.000 2.106 59 E HA -0.187 4.160 4.350 -0.006 0.000 0.192 59 E C 2.416 179.040 176.600 0.040 0.000 0.984 59 E CA 1.112 57.530 56.400 0.029 0.000 0.806 59 E CB -0.103 29.627 29.700 0.048 0.000 0.750 59 E HN 0.411 nan 8.360 nan 0.000 0.458 60 Q N 0.130 119.961 119.800 0.050 0.000 2.050 60 Q HA -0.157 4.179 4.340 -0.006 0.000 0.202 60 Q C 2.287 178.309 176.000 0.037 0.000 0.980 60 Q CA 1.319 57.152 55.803 0.049 0.000 0.840 60 Q CB -0.181 28.584 28.738 0.045 0.000 0.898 60 Q HN 0.252 nan 8.270 nan 0.000 0.424 61 A N 0.691 123.529 122.820 0.030 0.000 1.883 61 A HA -0.222 4.094 4.320 -0.006 0.000 0.217 61 A C 1.996 179.592 177.584 0.020 0.000 1.186 61 A CA 1.506 53.557 52.037 0.024 0.000 0.624 61 A CB -0.576 18.436 19.000 0.020 0.000 0.822 61 A HN 0.270 nan 8.150 nan 0.000 0.444 62 I N -0.715 119.864 120.570 0.015 0.000 2.202 62 I HA -0.185 3.982 4.170 -0.006 0.000 0.242 62 I C 2.520 178.645 176.117 0.013 0.000 1.091 62 I CA 1.631 62.935 61.300 0.008 0.000 1.368 62 I CB -0.432 37.564 38.000 -0.007 0.000 1.058 62 I HN 0.372 nan 8.210 nan 0.000 0.410 63 R N 0.686 121.200 120.500 0.023 0.000 2.112 63 R HA -0.256 4.081 4.340 -0.006 0.000 0.242 63 R C 2.438 178.763 176.300 0.041 0.000 1.137 63 R CA 1.846 57.970 56.100 0.041 0.000 0.944 63 R CB -0.259 30.084 30.300 0.071 0.000 0.857 63 R HN 0.172 nan 8.270 nan 0.000 0.435 64 K N 1.004 121.427 120.400 0.038 0.000 1.991 64 K HA -0.224 4.093 4.320 -0.006 0.000 0.212 64 K C 2.100 178.715 176.600 0.025 0.000 1.049 64 K CA 1.925 58.232 56.287 0.034 0.000 0.932 64 K CB -0.284 32.234 32.500 0.030 0.000 0.717 64 K HN 0.160 nan 8.250 nan 0.000 0.441 65 K N 0.443 120.855 120.400 0.020 0.000 2.074 65 K HA -0.132 4.185 4.320 -0.006 0.000 0.209 65 K C 1.982 178.588 176.600 0.009 0.000 1.048 65 K CA 1.521 57.817 56.287 0.014 0.000 0.926 65 K CB 0.014 32.522 32.500 0.013 0.000 0.713 65 K HN -0.016 nan 8.250 nan 0.000 0.444 66 V N 1.072 120.991 119.914 0.008 0.000 2.548 66 V HA -0.167 3.949 4.120 -0.006 0.000 0.249 66 V C 2.498 178.586 176.094 -0.010 0.000 1.055 66 V CA 1.691 63.992 62.300 0.001 0.000 1.065 66 V CB -0.532 31.293 31.823 0.003 0.000 0.681 66 V HN 0.376 nan 8.190 nan 0.000 0.462 67 R N 0.151 120.652 120.500 0.001 0.000 2.062 67 R HA -0.134 4.203 4.340 -0.006 0.000 0.231 67 R C 2.361 178.648 176.300 -0.021 0.000 1.136 67 R CA 1.503 57.597 56.100 -0.010 0.000 0.948 67 R CB -0.182 30.136 30.300 0.030 0.000 0.845 67 R HN 0.516 nan 8.270 nan 0.000 0.430 68 E N 0.343 120.543 120.200 0.001 0.000 2.086 68 E HA -0.290 4.057 4.350 -0.006 0.000 0.200 68 E C 2.102 178.695 176.600 -0.011 0.000 1.012 68 E CA 1.563 57.966 56.400 0.005 0.000 0.812 68 E CB -0.620 29.088 29.700 0.013 0.000 0.743 68 E HN 0.442 nan 8.360 nan 0.000 0.453 69 C N 0.647 119.936 119.300 -0.018 0.000 2.486 69 C HA -0.029 4.428 4.460 -0.006 0.000 0.279 69 C C 2.649 177.608 174.990 -0.052 0.000 1.302 69 C CA 0.267 59.270 59.018 -0.025 0.000 1.720 69 C CB -0.658 27.072 27.740 -0.016 0.000 2.030 69 C HN 0.306 nan 8.230 nan 0.000 0.490 70 M N 0.925 120.478 119.600 -0.079 0.000 2.117 70 M HA -0.077 4.399 4.480 -0.006 0.000 0.262 70 M C 2.042 178.235 176.300 -0.178 0.000 1.065 70 M CA 1.657 56.875 55.300 -0.136 0.000 1.114 70 M CB -1.521 30.976 32.600 -0.173 0.000 1.361 70 M HN 0.543 nan 8.290 nan 0.000 0.408 71 E N 0.227 120.330 120.200 -0.161 0.000 2.106 71 E HA -0.149 4.197 4.350 -0.006 0.000 0.192 71 E C 2.336 178.917 176.600 -0.031 0.000 0.984 71 E CA 1.686 58.012 56.400 -0.123 0.000 0.806 71 E CB -0.112 29.572 29.700 -0.026 0.000 0.750 71 E HN 0.602 nan 8.360 nan 0.000 0.458 72 K N 1.214 121.602 120.400 -0.020 0.000 2.137 72 K HA -0.053 4.263 4.320 -0.006 0.000 0.202 72 K C 1.789 178.388 176.600 -0.001 0.000 1.052 72 K CA 1.025 57.313 56.287 0.003 0.000 0.961 72 K CB -0.157 32.348 32.500 0.008 0.000 0.741 72 K HN -0.034 nan 8.250 nan 0.000 0.452 73 E N -0.327 119.860 120.200 -0.021 0.000 2.201 73 E HA 0.076 4.422 4.350 -0.006 0.000 0.193 73 E C 1.984 178.563 176.600 -0.035 0.000 0.957 73 E CA 0.930 57.319 56.400 -0.018 0.000 0.858 73 E CB 0.512 30.193 29.700 -0.032 0.000 0.816 73 E HN 0.276 nan 8.360 nan 0.000 0.475 74 V N 1.177 121.049 119.914 -0.070 0.000 2.690 74 V HA 0.077 4.194 4.120 -0.006 0.000 0.240 74 V C 2.308 178.373 176.094 -0.048 0.000 1.078 74 V CA 1.157 63.402 62.300 -0.092 0.000 1.102 74 V CB -0.393 31.349 31.823 -0.136 0.000 0.800 74 V HN 0.159 nan 8.190 nan 0.000 0.479 75 A N 1.333 124.119 122.820 -0.056 0.000 1.869 75 A HA -0.200 4.117 4.320 -0.006 0.000 0.218 75 A C 0.334 177.951 177.584 0.055 0.000 1.203 75 A CA 2.609 54.658 52.037 0.020 0.000 0.638 75 A CB -2.144 16.903 19.000 0.078 0.000 0.831 75 A HN 0.524 nan 8.150 nan 0.000 0.450 76 P HA -0.091 nan 4.420 nan 0.000 0.226 76 P C 0.900 178.241 177.300 0.068 0.000 1.146 76 P CA 1.432 64.563 63.100 0.052 0.000 0.773 76 P CB -0.101 31.627 31.700 0.046 0.000 0.772 77 I N -6.373 114.251 120.570 0.090 0.000 4.526 77 I HA 0.189 4.356 4.170 -0.006 0.000 0.330 77 I C 1.837 178.085 176.117 0.218 0.000 1.323 77 I CA -0.001 61.398 61.300 0.165 0.000 1.218 77 I CB -1.085 37.053 38.000 0.231 0.000 1.233 77 I HN -0.242 nan 8.210 nan 0.000 0.430 78 M N 0.121 119.798 119.600 0.128 0.000 2.279 78 M HA -0.027 4.450 4.480 -0.006 0.000 0.264 78 M C 1.654 178.069 176.300 0.193 0.000 1.062 78 M CA 2.061 57.442 55.300 0.134 0.000 1.099 78 M CB -1.446 31.188 32.600 0.057 0.000 1.394 78 M HN 0.179 nan 8.290 nan 0.000 0.426 79 T N 0.965 115.601 114.554 0.136 0.000 2.643 79 T HA -0.176 4.171 4.350 -0.006 0.000 0.264 79 T C 1.744 176.545 174.700 0.169 0.000 1.045 79 T CA 1.980 64.157 62.100 0.130 0.000 1.155 79 T CB -0.354 68.547 68.868 0.055 0.000 0.863 79 T HN 0.576 nan 8.240 nan 0.000 0.420 80 E N -0.236 120.025 120.200 0.101 0.000 2.085 80 E HA -0.177 4.170 4.350 -0.006 0.000 0.194 80 E C 1.931 178.497 176.600 -0.056 0.000 0.994 80 E CA 1.289 57.682 56.400 -0.011 0.000 0.801 80 E CB -0.160 29.471 29.700 -0.115 0.000 0.743 80 E HN 0.645 nan 8.360 nan 0.000 0.453 81 Y N -1.367 118.981 120.300 0.079 0.000 2.220 81 Y HA -0.153 4.394 4.550 -0.005 0.000 0.291 81 Y C 2.017 177.974 175.900 0.094 0.000 1.129 81 Y CA 1.208 59.338 58.100 0.051 0.000 1.161 81 Y CB -0.445 38.003 38.460 -0.019 0.000 0.997 81 Y HN 0.247 nan 8.280 nan 0.000 0.522 82 W N 1.426 122.801 121.300 0.124 0.000 2.363 82 W HA -0.210 4.447 4.660 -0.005 0.000 0.296 82 W C 2.358 178.913 176.519 0.060 0.000 1.212 82 W CA 2.119 59.514 57.345 0.082 0.000 1.260 82 W CB -0.024 29.478 29.460 0.070 0.000 1.131 82 W HN 0.132 nan 8.180 nan 0.000 0.530 83 E N 0.643 121.011 120.200 0.280 0.000 2.047 83 E HA -0.187 4.159 4.350 -0.006 0.000 0.191 83 E C 1.818 178.408 176.600 -0.018 0.000 0.987 83 E CA 1.744 58.223 56.400 0.133 0.000 0.799 83 E CB -0.320 29.471 29.700 0.152 0.000 0.752 83 E HN 0.107 nan 8.360 nan 0.000 0.449 84 K N -0.114 120.273 120.400 -0.022 0.000 2.525 84 K HA 0.189 4.506 4.320 -0.006 0.000 0.192 84 K C 0.489 177.065 176.600 -0.040 0.000 1.029 84 K CA 0.563 56.826 56.287 -0.041 0.000 1.029 84 K CB 0.222 32.682 32.500 -0.066 0.000 0.814 84 K HN 0.236 nan 8.250 nan 0.000 0.503 85 A N 1.940 124.713 122.820 -0.078 0.000 2.869 85 A HA -0.219 4.098 4.320 -0.006 0.000 0.280 85 A C -0.330 177.266 177.584 0.019 0.000 1.458 85 A CA 1.093 53.074 52.037 -0.093 0.000 0.776 85 A CB -1.903 17.030 19.000 -0.112 0.000 1.028 85 A HN 0.498 nan 8.150 nan 0.000 0.547 86 E N -1.557 118.695 120.200 0.088 0.000 2.221 86 E HA 0.651 4.998 4.350 -0.006 0.000 0.268 86 E C -0.555 176.146 176.600 0.168 0.000 0.933 86 E CA -0.867 55.636 56.400 0.173 0.000 0.809 86 E CB 1.265 31.099 29.700 0.224 0.000 1.190 86 E HN 0.459 nan 8.360 nan 0.000 0.406 87 F N 3.629 123.480 119.950 -0.166 0.000 2.394 87 F HA 0.287 4.810 4.527 -0.006 0.000 0.340 87 F C -1.973 173.375 175.800 -0.753 0.000 1.105 87 F CA -2.354 55.297 58.000 -0.583 0.000 1.124 87 F CB 1.093 39.464 39.000 -1.048 0.000 1.145 87 F HN 0.162 nan 8.300 nan 0.000 0.505 88 P HA 0.139 nan 4.420 nan 0.000 0.251 88 P C 0.228 176.908 177.300 -1.034 0.000 1.718 88 P CA 0.067 62.391 63.100 -1.293 0.000 1.119 88 P CB -0.245 30.493 31.700 -1.603 0.000 1.762 89 F N 1.488 121.251 119.950 -0.311 0.000 2.202 89 F HA -0.226 4.298 4.527 -0.005 0.000 0.301 89 F C 2.772 178.476 175.800 -0.159 0.000 1.082 89 F CA 1.478 59.407 58.000 -0.118 0.000 1.313 89 F CB -0.913 38.062 39.000 -0.041 0.000 1.024 89 F HN 0.449 nan 8.300 nan 0.000 0.495 90 H N -0.615 118.454 119.070 -0.001 0.000 2.518 90 H HA -0.110 4.443 4.556 -0.005 0.000 0.289 90 H C 1.982 177.261 175.328 -0.081 0.000 1.051 90 H CA 1.210 57.245 56.048 -0.022 0.000 1.280 90 H CB -0.465 29.284 29.762 -0.022 0.000 1.380 90 H HN 0.223 nan 8.280 nan 0.000 0.566 91 I N 2.109 122.255 120.570 -0.706 0.000 2.617 91 I HA -0.145 4.022 4.170 -0.006 0.000 0.256 91 I C 2.063 178.037 176.117 -0.237 0.000 1.167 91 I CA 0.655 61.635 61.300 -0.532 0.000 1.469 91 I CB -0.964 36.602 38.000 -0.725 0.000 1.098 91 I HN 0.246 nan 8.210 nan 0.000 0.436 92 T N 2.405 116.862 114.554 -0.162 0.000 2.620 92 T HA -0.153 4.194 4.350 -0.006 0.000 0.267 92 T C -0.279 174.457 174.700 0.060 0.000 1.044 92 T CA 1.995 64.109 62.100 0.024 0.000 1.161 92 T CB -1.487 67.462 68.868 0.135 0.000 0.862 92 T HN 0.248 nan 8.240 nan 0.000 0.438 93 P HA 0.033 nan 4.420 nan 0.000 0.218 93 P C 1.513 178.837 177.300 0.040 0.000 1.149 93 P CA 1.723 64.857 63.100 0.057 0.000 0.817 93 P CB -0.204 31.530 31.700 0.058 0.000 0.785 94 K N 0.095 120.504 120.400 0.015 0.000 2.148 94 K HA -0.068 4.249 4.320 -0.006 0.000 0.204 94 K C 2.022 178.629 176.600 0.012 0.000 1.050 94 K CA 1.341 57.632 56.287 0.007 0.000 0.942 94 K CB -1.772 30.719 32.500 -0.016 0.000 0.724 94 K HN 0.138 nan 8.250 nan 0.000 0.446 95 L N -0.113 121.123 121.223 0.021 0.000 2.056 95 L HA 0.018 4.355 4.340 -0.006 0.000 0.207 95 L C 2.932 179.838 176.870 0.060 0.000 1.078 95 L CA 1.171 56.041 54.840 0.050 0.000 0.749 95 L CB -0.384 41.740 42.059 0.108 0.000 0.901 95 L HN 0.487 nan 8.230 nan 0.000 0.433 96 G N -0.782 108.059 108.800 0.068 0.000 2.598 96 G HA2 -0.059 3.898 3.960 -0.006 0.000 0.215 96 G HA3 -0.059 3.898 3.960 -0.006 0.000 0.215 96 G C 1.636 176.566 174.900 0.050 0.000 1.131 96 G CA 0.669 45.807 45.100 0.064 0.000 0.785 96 G HN 0.439 nan 8.290 nan 0.000 0.539 97 A N -0.113 122.732 122.820 0.041 0.000 2.021 97 A HA 0.229 4.546 4.320 -0.006 0.000 0.216 97 A C 2.478 180.078 177.584 0.027 0.000 1.163 97 A CA 1.296 53.353 52.037 0.033 0.000 0.676 97 A CB -0.189 18.828 19.000 0.029 0.000 0.818 97 A HN 0.261 nan 8.150 nan 0.000 0.453 98 M N -1.519 118.096 119.600 0.026 0.000 2.358 98 M HA 0.116 4.593 4.480 -0.006 0.000 0.264 98 M C 1.654 177.966 176.300 0.020 0.000 1.064 98 M CA 0.681 55.992 55.300 0.020 0.000 1.093 98 M CB -1.609 31.002 32.600 0.017 0.000 1.401 98 M HN 1.543 nan 8.290 nan 0.000 0.440 99 G N -0.523 108.293 108.800 0.026 0.000 2.225 99 G HA2 -0.182 3.775 3.960 -0.006 0.000 0.264 99 G HA3 -0.182 3.775 3.960 -0.006 0.000 0.264 99 G C 0.482 175.394 174.900 0.020 0.000 1.060 99 G CA 0.202 45.317 45.100 0.025 0.000 0.833 99 G HN 0.491 nan 8.290 nan 0.000 0.498 100 V N 0.242 120.170 119.914 0.024 0.000 2.490 100 V HA 0.463 4.579 4.120 -0.006 0.000 0.238 100 V C 2.267 178.375 176.094 0.023 0.000 1.056 100 V CA 1.491 63.800 62.300 0.014 0.000 1.075 100 V CB -0.566 31.266 31.823 0.015 0.000 0.746 100 V HN 1.352 nan 8.190 nan 0.000 0.479 101 A N 0.338 123.188 122.820 0.050 0.000 2.566 101 A HA 0.417 4.733 4.320 -0.006 0.000 0.245 101 A C 1.431 179.056 177.584 0.068 0.000 1.056 101 A CA 1.095 53.186 52.037 0.091 0.000 0.757 101 A CB -0.671 18.419 19.000 0.150 0.000 0.979 101 A HN 1.300 nan 8.150 nan 0.000 0.508 102 G N 1.303 110.123 108.800 0.032 0.000 2.436 102 G HA2 0.220 4.176 3.960 -0.006 0.000 0.204 102 G HA3 0.220 4.176 3.960 -0.006 0.000 0.204 102 G C 1.701 176.591 174.900 -0.017 0.000 1.026 102 G CA 0.851 45.956 45.100 0.008 0.000 0.658 102 G HN 2.796 nan 8.290 nan 0.000 0.499 103 G N 0.075 108.862 108.800 -0.021 0.000 2.596 103 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.304 103 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.304 103 G C 1.148 176.030 174.900 -0.030 0.000 1.189 103 G CA 1.438 46.512 45.100 -0.044 0.000 0.986 103 G HN 1.631 nan 8.290 nan 0.000 0.548 104 S N 0.739 116.420 115.700 -0.032 0.000 2.605 104 S HA 0.363 4.830 4.470 -0.006 0.000 0.217 104 S C 1.093 175.705 174.600 0.019 0.000 0.958 104 S CA -0.046 58.152 58.200 -0.005 0.000 0.919 104 S CB -0.127 63.078 63.200 0.009 0.000 0.780 104 S HN 0.463 nan 8.310 nan 0.000 0.507 105 I N 3.011 123.594 120.570 0.022 0.000 2.662 105 I HA 0.002 4.169 4.170 -0.006 0.000 0.285 105 I C 0.402 176.563 176.117 0.073 0.000 1.161 105 I CA 0.132 61.467 61.300 0.059 0.000 1.415 105 I CB 0.350 38.389 38.000 0.065 0.000 1.385 105 I HN -0.183 nan 8.210 nan 0.000 0.552 106 K N 6.102 126.549 120.400 0.079 0.000 2.316 106 K HA 0.420 4.737 4.320 -0.006 0.000 0.289 106 K C 0.537 177.135 176.600 -0.003 0.000 1.070 106 K CA 0.234 56.541 56.287 0.033 0.000 0.928 106 K CB 0.866 33.373 32.500 0.013 0.000 1.039 106 K HN 0.936 nan 8.250 nan 0.000 0.480 107 G N 2.476 111.236 108.800 -0.067 0.000 2.681 107 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.220 107 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.220 107 G C -0.583 174.260 174.900 -0.095 0.000 1.353 107 G CA -0.170 44.795 45.100 -0.225 0.000 0.872 107 G HN 0.638 nan 8.290 nan 0.000 0.557 108 Y N -1.441 118.857 120.300 -0.002 0.000 3.305 108 Y HA -0.054 4.493 4.550 -0.006 0.000 0.212 108 Y C 2.205 178.109 175.900 0.006 0.000 1.248 108 Y CA 1.972 60.072 58.100 -0.001 0.000 1.359 108 Y CB -1.771 36.688 38.460 -0.002 0.000 1.407 108 Y HN 2.695 nan 8.280 nan 0.000 0.572 109 G N -2.176 106.673 108.800 0.081 0.000 2.160 109 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.251 109 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.251 109 G C 0.123 175.065 174.900 0.071 0.000 1.008 109 G CA -0.103 45.037 45.100 0.067 0.000 0.724 109 G HN 0.705 nan 8.290 nan 0.000 0.514 110 C N 0.203 119.547 119.300 0.073 0.000 2.358 110 C HA 0.647 5.104 4.460 -0.006 0.000 0.354 110 C C 0.199 175.210 174.990 0.036 0.000 1.183 110 C CA -0.593 58.462 59.018 0.062 0.000 2.150 110 C CB 1.601 29.388 27.740 0.079 0.000 2.361 110 C HN 0.361 nan 8.230 nan 0.000 0.535 111 P HA 0.075 nan 4.420 nan 0.000 0.229 111 P C 0.826 178.131 177.300 0.008 0.000 1.160 111 P CA 1.464 64.573 63.100 0.016 0.000 0.777 111 P CB 0.004 31.712 31.700 0.013 0.000 0.814 112 G N 0.750 109.556 108.800 0.011 0.000 2.323 112 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.292 112 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.292 112 G C 0.084 174.984 174.900 -0.000 0.000 1.040 112 G CA -0.027 45.078 45.100 0.007 0.000 0.942 112 G HN 0.299 nan 8.290 nan 0.000 0.506 113 L N 0.265 121.485 121.223 -0.006 0.000 2.474 113 L HA 0.393 4.730 4.340 -0.006 0.000 0.259 113 L C 1.680 178.541 176.870 -0.016 0.000 1.232 113 L CA 0.145 54.976 54.840 -0.015 0.000 0.821 113 L CB 0.398 42.439 42.059 -0.029 0.000 1.108 113 L HN 0.532 nan 8.230 nan 0.000 0.495 114 S N 0.586 116.273 115.700 -0.021 0.000 2.600 114 S HA 0.189 4.655 4.470 -0.006 0.000 0.265 114 S C 1.245 175.819 174.600 -0.043 0.000 1.325 114 S CA -0.813 57.376 58.200 -0.019 0.000 1.002 114 S CB 0.811 64.002 63.200 -0.016 0.000 0.921 114 S HN 0.428 nan 8.310 nan 0.000 0.554 115 I N 1.151 121.706 120.570 -0.026 0.000 2.315 115 I HA -0.111 4.056 4.170 -0.006 0.000 0.248 115 I C 2.408 178.428 176.117 -0.161 0.000 1.117 115 I CA 1.228 62.491 61.300 -0.063 0.000 1.404 115 I CB -2.608 35.416 38.000 0.040 0.000 1.071 115 I HN 0.668 nan 8.210 nan 0.000 0.419 116 T N 1.613 116.083 114.554 -0.140 0.000 2.821 116 T HA -0.033 4.313 4.350 -0.006 0.000 0.267 116 T C 2.144 176.681 174.700 -0.271 0.000 1.046 116 T CA 1.450 63.420 62.100 -0.216 0.000 1.139 116 T CB -0.200 68.624 68.868 -0.073 0.000 0.871 116 T HN 0.475 nan 8.240 nan 0.000 0.454 117 A N 2.032 124.756 122.820 -0.160 0.000 1.873 117 A HA -0.132 4.185 4.320 -0.006 0.000 0.215 117 A C 2.233 179.708 177.584 -0.182 0.000 1.186 117 A CA 1.620 53.576 52.037 -0.136 0.000 0.616 117 A CB -0.849 18.109 19.000 -0.069 0.000 0.823 117 A HN 0.574 nan 8.150 nan 0.000 0.442 118 N N 0.050 118.641 118.700 -0.181 0.000 2.223 118 N HA -0.131 4.605 4.740 -0.006 0.000 0.185 118 N C 1.876 177.217 175.510 -0.281 0.000 1.016 118 N CA 1.136 54.077 53.050 -0.182 0.000 0.863 118 N CB -0.152 38.246 38.487 -0.148 0.000 0.983 118 N HN 0.409 nan 8.380 nan 0.000 0.429 119 A N 1.155 123.690 122.820 -0.475 0.000 1.930 119 A HA -0.065 4.252 4.320 -0.006 0.000 0.217 119 A C 2.121 179.123 177.584 -0.970 0.000 1.175 119 A CA 0.616 52.118 52.037 -0.891 0.000 0.627 119 A CB -0.348 17.769 19.000 -1.473 0.000 0.815 119 A HN 0.304 nan 8.150 nan 0.000 0.443 120 I N -0.193 119.933 120.570 -0.741 0.000 2.286 120 I HA -0.121 4.046 4.170 -0.006 0.000 0.245 120 I C 2.775 178.805 176.117 -0.146 0.000 1.104 120 I CA 1.364 62.395 61.300 -0.448 0.000 1.397 120 I CB -1.091 36.764 38.000 -0.242 0.000 1.072 120 I HN 0.342 nan 8.210 nan 0.000 0.417 121 A N -0.124 122.617 122.820 -0.131 0.000 1.933 121 A HA -0.203 4.114 4.320 -0.006 0.000 0.218 121 A C 2.299 179.874 177.584 -0.015 0.000 1.175 121 A CA 2.320 54.328 52.037 -0.048 0.000 0.628 121 A CB -1.059 17.912 19.000 -0.049 0.000 0.814 121 A HN 0.425 nan 8.150 nan 0.000 0.444 122 T N 0.423 114.954 114.554 -0.037 0.000 2.684 122 T HA -0.090 4.257 4.350 -0.006 0.000 0.267 122 T C 2.242 177.009 174.700 0.112 0.000 1.036 122 T CA 1.786 63.906 62.100 0.033 0.000 1.148 122 T CB -0.521 68.364 68.868 0.028 0.000 0.863 122 T HN 0.623 nan 8.240 nan 0.000 0.436 123 A N 1.734 124.657 122.820 0.172 0.000 1.908 123 A HA -0.148 4.169 4.320 -0.006 0.000 0.218 123 A C 2.311 180.009 177.584 0.191 0.000 1.181 123 A CA 1.384 53.587 52.037 0.277 0.000 0.627 123 A CB -0.393 18.909 19.000 0.503 0.000 0.818 123 A HN 0.368 nan 8.150 nan 0.000 0.445 124 E N -0.225 120.056 120.200 0.134 0.000 2.152 124 E HA -0.083 4.264 4.350 -0.006 0.000 0.192 124 E C 1.969 178.590 176.600 0.035 0.000 0.983 124 E CA 0.820 57.274 56.400 0.090 0.000 0.818 124 E CB -0.331 29.409 29.700 0.066 0.000 0.758 124 E HN 0.751 nan 8.360 nan 0.000 0.467 125 I N 1.222 121.815 120.570 0.038 0.000 2.163 125 I HA -0.222 3.945 4.170 -0.006 0.000 0.240 125 I C 2.523 178.660 176.117 0.033 0.000 1.081 125 I CA 1.136 62.448 61.300 0.020 0.000 1.353 125 I CB -0.403 37.623 38.000 0.044 0.000 1.054 125 I HN -0.019 nan 8.210 nan 0.000 0.407 126 A N 0.609 123.478 122.820 0.082 0.000 1.978 126 A HA -0.258 4.059 4.320 -0.006 0.000 0.220 126 A C 2.416 180.061 177.584 0.102 0.000 1.170 126 A CA 1.696 53.795 52.037 0.103 0.000 0.636 126 A CB -0.753 18.329 19.000 0.136 0.000 0.810 126 A HN 0.365 nan 8.150 nan 0.000 0.448 127 R N -0.543 120.022 120.500 0.108 0.000 2.091 127 R HA -0.121 4.216 4.340 -0.006 0.000 0.238 127 R C 1.769 178.148 176.300 0.131 0.000 1.136 127 R CA 2.042 58.234 56.100 0.153 0.000 0.959 127 R CB -0.235 30.168 30.300 0.171 0.000 0.856 127 R HN 0.374 nan 8.270 nan 0.000 0.437 128 V N -0.663 119.181 119.914 -0.117 0.000 2.436 128 V HA 0.006 4.123 4.120 -0.006 0.000 0.240 128 V C 0.258 176.311 176.094 -0.068 0.000 1.040 128 V CA 1.207 63.301 62.300 -0.345 0.000 1.052 128 V CB -0.093 31.332 31.823 -0.663 0.000 0.707 128 V HN 0.295 nan 8.190 nan 0.000 0.469 129 D N -1.943 118.433 120.400 -0.040 0.000 2.863 129 D HA 0.614 5.251 4.640 -0.006 0.000 0.245 129 D C 0.457 176.797 176.300 0.066 0.000 1.211 129 D CA 0.320 54.331 54.000 0.018 0.000 0.888 129 D CB 2.027 42.827 40.800 -0.002 0.000 1.483 129 D HN 0.094 nan 8.370 nan 0.000 0.533 130 A N 2.062 124.941 122.820 0.098 0.000 1.930 130 A HA -0.028 4.288 4.320 -0.006 0.000 0.215 130 A C 2.006 179.690 177.584 0.168 0.000 1.176 130 A CA 1.070 53.184 52.037 0.128 0.000 0.632 130 A CB -0.312 18.759 19.000 0.118 0.000 0.819 130 A HN 0.514 nan 8.150 nan 0.000 0.445 131 S N -0.653 115.165 115.700 0.197 0.000 2.370 131 S HA -0.220 4.246 4.470 -0.006 0.000 0.226 131 S C 1.923 176.667 174.600 0.239 0.000 1.033 131 S CA 1.549 59.886 58.200 0.229 0.000 1.011 131 S CB -0.677 62.667 63.200 0.240 0.000 0.852 131 S HN 0.719 nan 8.310 nan 0.000 0.457 132 C N 0.712 120.104 119.300 0.153 0.000 2.425 132 C HA -0.018 4.438 4.460 -0.006 0.000 0.277 132 C C 3.188 178.331 174.990 0.254 0.000 1.280 132 C CA 1.022 60.138 59.018 0.163 0.000 1.744 132 C CB -1.302 26.453 27.740 0.025 0.000 1.989 132 C HN 0.668 nan 8.230 nan 0.000 0.491 133 S N -0.030 115.784 115.700 0.189 0.000 2.368 133 S HA -0.155 4.311 4.470 -0.006 0.000 0.224 133 S C 1.875 176.596 174.600 0.201 0.000 1.029 133 S CA 2.221 60.524 58.200 0.171 0.000 0.988 133 S CB -0.401 62.886 63.200 0.145 0.000 0.838 133 S HN 0.666 nan 8.310 nan 0.000 0.462 134 T N 1.654 116.359 114.554 0.252 0.000 2.788 134 T HA -0.040 4.307 4.350 -0.006 0.000 0.268 134 T C 1.295 176.171 174.700 0.293 0.000 1.044 134 T CA 1.362 63.636 62.100 0.291 0.000 1.139 134 T CB -0.501 68.562 68.868 0.326 0.000 0.867 134 T HN 0.547 nan 8.240 nan 0.000 0.454 135 F N 2.214 122.292 119.950 0.213 0.000 2.069 135 F HA -0.114 4.410 4.527 -0.006 0.000 0.298 135 F C 1.911 177.815 175.800 0.174 0.000 1.113 135 F CA 1.151 59.285 58.000 0.223 0.000 1.214 135 F CB -0.451 38.762 39.000 0.354 0.000 0.978 135 F HN 0.020 nan 8.300 nan 0.000 0.474 136 I N 0.337 120.871 120.570 -0.060 0.000 2.315 136 I HA -0.234 3.932 4.170 -0.006 0.000 0.248 136 I C 2.565 178.633 176.117 -0.080 0.000 1.117 136 I CA 0.844 62.043 61.300 -0.170 0.000 1.404 136 I CB -1.317 36.691 38.000 0.013 0.000 1.071 136 I HN 0.297 nan 8.210 nan 0.000 0.419 137 L N 0.760 121.972 121.223 -0.018 0.000 1.976 137 L HA -0.161 4.176 4.340 -0.006 0.000 0.209 137 L C 2.675 179.479 176.870 -0.109 0.000 1.071 137 L CA 1.721 56.532 54.840 -0.049 0.000 0.746 137 L CB -0.822 41.239 42.059 0.003 0.000 0.890 137 L HN 0.022 nan 8.230 nan 0.000 0.432 138 V N -0.292 119.585 119.914 -0.062 0.000 2.380 138 V HA -0.341 3.776 4.120 -0.006 0.000 0.251 138 V C 2.529 178.567 176.094 -0.094 0.000 1.063 138 V CA 2.109 64.369 62.300 -0.066 0.000 1.055 138 V CB -0.847 31.007 31.823 0.052 0.000 0.657 138 V HN 0.627 nan 8.190 nan 0.000 0.455 139 H N -0.440 118.492 119.070 -0.231 0.000 2.284 139 H HA -0.109 4.443 4.556 -0.006 0.000 0.304 139 H C 2.567 177.781 175.328 -0.191 0.000 1.069 139 H CA 2.242 58.135 56.048 -0.258 0.000 1.327 139 H CB -0.073 29.410 29.762 -0.466 0.000 1.387 139 H HN 0.363 nan 8.280 nan 0.000 0.498 140 S N -1.390 114.201 115.700 -0.181 0.000 2.398 140 S HA 0.004 4.471 4.470 -0.006 0.000 0.220 140 S C 2.182 176.659 174.600 -0.205 0.000 1.046 140 S CA 0.830 58.914 58.200 -0.193 0.000 0.953 140 S CB -0.321 62.856 63.200 -0.039 0.000 0.856 140 S HN 0.453 nan 8.310 nan 0.000 0.506 141 S N 0.953 116.533 115.700 -0.201 0.000 2.436 141 S HA 0.285 4.752 4.470 -0.006 0.000 0.228 141 S C 1.598 175.987 174.600 -0.352 0.000 1.014 141 S CA 0.586 58.640 58.200 -0.243 0.000 0.950 141 S CB -0.116 62.951 63.200 -0.222 0.000 0.784 141 S HN 0.401 nan 8.310 nan 0.000 0.504 142 L N -0.096 120.871 121.223 -0.426 0.000 2.435 142 L HA 0.262 4.599 4.340 -0.006 0.000 0.195 142 L C 2.584 179.148 176.870 -0.510 0.000 1.072 142 L CA 0.729 55.125 54.840 -0.740 0.000 0.833 142 L CB -0.766 40.699 42.059 -0.991 0.000 1.081 142 L HN 0.369 nan 8.230 nan 0.000 0.485 143 G N -0.145 108.507 108.800 -0.247 0.000 2.454 143 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.214 143 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.214 143 G C 1.552 176.370 174.900 -0.137 0.000 1.217 143 G CA 0.430 45.488 45.100 -0.069 0.000 0.799 143 G HN 0.063 nan 8.290 nan 0.000 0.538 144 M N -0.271 119.175 119.600 -0.256 0.000 2.117 144 M HA 0.000 4.477 4.480 -0.006 0.000 0.262 144 M C 2.493 178.712 176.300 -0.136 0.000 1.065 144 M CA 0.956 56.131 55.300 -0.210 0.000 1.114 144 M CB -0.343 32.109 32.600 -0.245 0.000 1.361 144 M HN 0.242 nan 8.290 nan 0.000 0.408 145 L N 0.156 121.291 121.223 -0.147 0.000 2.083 145 L HA -0.124 4.213 4.340 -0.006 0.000 0.209 145 L C 2.276 179.104 176.870 -0.069 0.000 1.083 145 L CA 1.859 56.631 54.840 -0.115 0.000 0.752 145 L CB -0.802 41.163 42.059 -0.157 0.000 0.899 145 L HN 0.205 nan 8.230 nan 0.000 0.433 146 T N -0.223 114.313 114.554 -0.030 0.000 2.788 146 T HA -0.146 4.201 4.350 -0.006 0.000 0.268 146 T C 1.920 176.613 174.700 -0.011 0.000 1.044 146 T CA 1.957 64.096 62.100 0.065 0.000 1.139 146 T CB -0.276 68.759 68.868 0.279 0.000 0.867 146 T HN 0.333 nan 8.240 nan 0.000 0.454 147 I N 1.045 121.585 120.570 -0.050 0.000 2.353 147 I HA -0.083 4.084 4.170 -0.006 0.000 0.248 147 I C 2.849 178.899 176.117 -0.111 0.000 1.119 147 I CA 0.784 62.037 61.300 -0.079 0.000 1.417 147 I CB -0.430 37.528 38.000 -0.070 0.000 1.078 147 I HN 0.178 nan 8.210 nan 0.000 0.421 148 A N 1.132 123.889 122.820 -0.105 0.000 1.855 148 A HA -0.107 4.209 4.320 -0.006 0.000 0.215 148 A C 2.257 179.798 177.584 -0.071 0.000 1.191 148 A CA 1.354 53.326 52.037 -0.109 0.000 0.613 148 A CB -0.757 18.209 19.000 -0.057 0.000 0.829 148 A HN 0.363 nan 8.150 nan 0.000 0.442 149 L N -1.434 119.762 121.223 -0.044 0.000 2.313 149 L HA -0.088 4.248 4.340 -0.006 0.000 0.214 149 L C 1.485 178.337 176.870 -0.031 0.000 1.119 149 L CA 0.680 55.504 54.840 -0.026 0.000 0.809 149 L CB -0.081 41.970 42.059 -0.014 0.000 0.933 149 L HN 0.538 nan 8.230 nan 0.000 0.449 150 C N -1.483 117.793 119.300 -0.041 0.000 3.724 150 C HA 0.353 4.810 4.460 -0.006 0.000 0.327 150 C C 1.405 176.351 174.990 -0.073 0.000 1.490 150 C CA -0.765 58.223 59.018 -0.050 0.000 1.825 150 C CB -0.421 27.297 27.740 -0.036 0.000 2.613 150 C HN 0.394 nan 8.230 nan 0.000 0.692 151 G N 1.615 110.366 108.800 -0.082 0.000 2.599 151 G HA2 0.457 4.413 3.960 -0.006 0.000 0.264 151 G HA3 0.457 4.413 3.960 -0.006 0.000 0.264 151 G C 0.070 174.920 174.900 -0.083 0.000 1.200 151 G CA 0.304 45.351 45.100 -0.088 0.000 0.896 151 G HN 0.521 nan 8.290 nan 0.000 0.536 152 S N -0.522 115.137 115.700 -0.070 0.000 2.654 152 S HA 0.309 4.775 4.470 -0.006 0.000 0.283 152 S C 0.953 175.506 174.600 -0.078 0.000 1.180 152 S CA -0.526 57.640 58.200 -0.056 0.000 1.021 152 S CB 1.855 65.037 63.200 -0.031 0.000 1.018 152 S HN 0.553 nan 8.310 nan 0.000 0.532 153 E N 1.437 121.608 120.200 -0.048 0.000 2.147 153 E HA -0.213 4.134 4.350 -0.006 0.000 0.199 153 E C 2.230 178.808 176.600 -0.037 0.000 1.005 153 E CA 1.768 58.153 56.400 -0.025 0.000 0.810 153 E CB -1.079 28.648 29.700 0.045 0.000 0.736 153 E HN 0.814 nan 8.360 nan 0.000 0.460 154 A N 1.785 124.583 122.820 -0.037 0.000 1.877 154 A HA -0.240 4.077 4.320 -0.006 0.000 0.216 154 A C 2.173 179.694 177.584 -0.106 0.000 1.186 154 A CA 2.023 54.030 52.037 -0.050 0.000 0.620 154 A CB -0.559 18.421 19.000 -0.034 0.000 0.822 154 A HN 0.414 nan 8.150 nan 0.000 0.443 155 Q N -0.825 118.917 119.800 -0.097 0.000 2.331 155 Q HA 0.021 4.358 4.340 -0.006 0.000 0.203 155 Q C 1.691 177.630 176.000 -0.101 0.000 0.944 155 Q CA 0.997 56.734 55.803 -0.110 0.000 0.892 155 Q CB -0.226 28.566 28.738 0.090 0.000 0.983 155 Q HN 0.594 nan 8.270 nan 0.000 0.482 156 K N 0.883 121.180 120.400 -0.170 0.000 2.026 156 K HA -0.117 4.200 4.320 -0.006 0.000 0.208 156 K C 2.007 178.481 176.600 -0.209 0.000 1.048 156 K CA 1.435 57.527 56.287 -0.324 0.000 0.929 156 K CB 0.093 32.133 32.500 -0.766 0.000 0.713 156 K HN 0.242 nan 8.250 nan 0.000 0.439 157 E N 0.676 120.819 120.200 -0.095 0.000 2.208 157 E HA -0.140 4.207 4.350 -0.006 0.000 0.193 157 E C 1.874 178.438 176.600 -0.061 0.000 0.988 157 E CA 0.768 57.192 56.400 0.040 0.000 0.828 157 E CB 0.140 29.890 29.700 0.084 0.000 0.763 157 E HN 0.250 nan 8.360 nan 0.000 0.478 158 K N -0.196 120.077 120.400 -0.212 0.000 2.062 158 K HA -0.099 4.217 4.320 -0.006 0.000 0.205 158 K C 1.436 177.818 176.600 -0.363 0.000 1.051 158 K CA 1.080 57.128 56.287 -0.398 0.000 0.941 158 K CB 0.128 32.177 32.500 -0.751 0.000 0.719 158 K HN 0.127 nan 8.250 nan 0.000 0.440 159 Y N -0.488 119.803 120.300 -0.014 0.000 2.558 159 Y HA 0.119 4.666 4.550 -0.006 0.000 0.273 159 Y C 1.857 177.752 175.900 -0.007 0.000 1.100 159 Y CA -0.391 57.701 58.100 -0.013 0.000 1.276 159 Y CB 0.286 38.724 38.460 -0.036 0.000 1.196 159 Y HN -0.122 nan 8.280 nan 0.000 0.527 160 L N 1.153 122.443 121.223 0.112 0.000 2.017 160 L HA -0.115 4.222 4.340 -0.006 0.000 0.208 160 L C -0.474 176.455 176.870 0.097 0.000 1.073 160 L CA 1.062 55.947 54.840 0.076 0.000 0.745 160 L CB -1.747 40.333 42.059 0.034 0.000 0.894 160 L HN 0.135 nan 8.230 nan 0.000 0.432 161 P HA -0.188 nan 4.420 nan 0.000 0.216 161 P C 1.784 179.143 177.300 0.098 0.000 1.150 161 P CA 1.642 64.799 63.100 0.096 0.000 0.837 161 P CB 0.059 31.808 31.700 0.082 0.000 0.786 162 S N -1.191 114.574 115.700 0.108 0.000 2.402 162 S HA -0.071 4.396 4.470 -0.006 0.000 0.229 162 S C 1.841 176.530 174.600 0.148 0.000 1.021 162 S CA 0.556 58.828 58.200 0.120 0.000 0.974 162 S CB -0.760 62.518 63.200 0.129 0.000 0.800 162 S HN -0.102 nan 8.310 nan 0.000 0.484 163 L N 1.454 122.772 121.223 0.158 0.000 2.156 163 L HA 0.219 4.556 4.340 -0.006 0.000 0.208 163 L C 2.572 179.609 176.870 0.278 0.000 1.095 163 L CA 1.609 56.580 54.840 0.218 0.000 0.770 163 L CB -1.301 40.803 42.059 0.074 0.000 0.914 163 L HN 0.378 nan 8.230 nan 0.000 0.439 164 A N -1.794 121.126 122.820 0.166 0.000 2.016 164 A HA -0.101 4.216 4.320 -0.006 0.000 0.217 164 A C 2.015 179.671 177.584 0.120 0.000 1.162 164 A CA 0.653 52.773 52.037 0.140 0.000 0.662 164 A CB -0.188 18.868 19.000 0.094 0.000 0.812 164 A HN 0.433 nan 8.150 nan 0.000 0.450 165 Q N -1.093 118.776 119.800 0.114 0.000 2.432 165 Q HA 0.116 4.453 4.340 -0.006 0.000 0.205 165 Q C -0.067 175.993 176.000 0.099 0.000 0.945 165 Q CA 0.071 55.931 55.803 0.094 0.000 0.924 165 Q CB 0.234 29.024 28.738 0.085 0.000 1.016 165 Q HN 0.418 nan 8.270 nan 0.000 0.503 166 L N 1.458 122.750 121.223 0.116 0.000 4.040 166 L HA -0.241 4.096 4.340 -0.006 0.000 0.410 166 L C 0.568 177.517 176.870 0.131 0.000 1.187 166 L CA 0.516 55.414 54.840 0.096 0.000 0.956 166 L CB -2.100 40.007 42.059 0.079 0.000 2.022 166 L HN 0.250 nan 8.230 nan 0.000 0.897 167 N N -0.211 118.566 118.700 0.128 0.000 2.331 167 N HA 0.016 4.753 4.740 -0.006 0.000 0.180 167 N C 0.897 176.492 175.510 0.141 0.000 1.019 167 N CA 1.361 54.484 53.050 0.123 0.000 0.881 167 N CB 0.233 38.783 38.487 0.105 0.000 0.972 167 N HN 0.762 nan 8.380 nan 0.000 0.435 168 T N -2.299 112.352 114.554 0.161 0.000 2.900 168 T HA 0.640 4.986 4.350 -0.006 0.000 0.295 168 T C -0.330 174.502 174.700 0.220 0.000 1.044 168 T CA -0.859 61.345 62.100 0.172 0.000 0.995 168 T CB 2.430 71.388 68.868 0.150 0.000 1.072 168 T HN -0.281 nan 8.240 nan 0.000 0.473 169 V N 1.354 121.393 119.914 0.208 0.000 2.581 169 V HA 0.840 4.957 4.120 -0.006 0.000 0.303 169 V C 0.325 176.509 176.094 0.150 0.000 1.041 169 V CA -0.812 61.623 62.300 0.225 0.000 0.907 169 V CB 1.424 33.391 31.823 0.240 0.000 0.994 169 V HN 1.326 nan 8.190 nan 0.000 0.442 170 A N 3.101 126.061 122.820 0.232 0.000 2.354 170 A HA 0.932 5.249 4.320 -0.006 0.000 0.321 170 A C -0.237 177.339 177.584 -0.013 0.000 1.125 170 A CA -0.334 51.707 52.037 0.006 0.000 0.799 170 A CB 1.494 20.413 19.000 -0.136 0.000 1.293 170 A HN 1.363 nan 8.150 nan 0.000 0.452 171 C N -2.330 116.953 119.300 -0.029 0.000 3.259 171 C HA 0.925 5.381 4.460 -0.006 0.000 0.328 171 C C -1.399 173.677 174.990 0.144 0.000 1.425 171 C CA -1.007 58.031 59.018 0.034 0.000 1.465 171 C CB 0.687 28.415 27.740 -0.019 0.000 1.890 171 C HN 1.055 nan 8.230 nan 0.000 0.450 172 W N 1.288 122.570 121.300 -0.029 0.000 2.591 172 W HA 0.618 5.275 4.660 -0.005 0.000 0.311 172 W C -0.462 176.118 176.519 0.101 0.000 1.003 172 W CA -0.305 57.056 57.345 0.027 0.000 1.332 172 W CB 1.410 30.894 29.460 0.040 0.000 1.272 172 W HN 1.110 nan 8.180 nan 0.000 0.412 173 A N 6.104 128.870 122.820 -0.090 0.000 2.341 173 A HA 0.486 4.803 4.320 -0.006 0.000 0.326 173 A C -0.317 177.237 177.584 -0.049 0.000 1.402 173 A CA -0.236 51.779 52.037 -0.037 0.000 0.957 173 A CB 0.685 19.658 19.000 -0.044 0.000 1.151 173 A HN 0.831 nan 8.150 nan 0.000 0.533 174 L N 2.717 123.907 121.223 -0.056 0.000 2.588 174 L HA 0.276 4.612 4.340 -0.006 0.000 0.194 174 L C 1.077 177.952 176.870 0.009 0.000 1.070 174 L CA 1.288 56.061 54.840 -0.111 0.000 0.852 174 L CB -0.008 41.843 42.059 -0.348 0.000 1.199 174 L HN 0.456 nan 8.230 nan 0.000 0.486 175 T N 1.820 116.424 114.554 0.084 0.000 2.940 175 T HA 0.221 4.567 4.350 -0.006 0.000 0.309 175 T C -0.275 174.491 174.700 0.110 0.000 1.056 175 T CA 0.118 62.291 62.100 0.121 0.000 1.137 175 T CB 0.359 69.353 68.868 0.211 0.000 0.976 175 T HN 0.260 nan 8.240 nan 0.000 0.547 176 E N 2.630 122.886 120.200 0.093 0.000 2.369 176 E HA 0.256 4.603 4.350 -0.006 0.000 0.270 176 E C -1.832 174.819 176.600 0.086 0.000 0.909 176 E CA -2.357 54.085 56.400 0.070 0.000 0.775 176 E CB 1.711 31.431 29.700 0.033 0.000 1.270 176 E HN 0.204 nan 8.360 nan 0.000 0.445 177 P HA -0.211 nan 4.420 nan 0.000 0.218 177 P C 0.261 177.595 177.300 0.057 0.000 1.154 177 P CA 1.459 64.596 63.100 0.061 0.000 0.872 177 P CB 0.229 31.945 31.700 0.027 0.000 0.790 178 D N -2.319 118.102 120.400 0.036 0.000 2.354 178 D HA 0.046 4.683 4.640 -0.006 0.000 0.209 178 D C 0.210 176.519 176.300 0.014 0.000 1.015 178 D CA 0.633 54.646 54.000 0.023 0.000 0.867 178 D CB -0.137 40.668 40.800 0.008 0.000 0.933 178 D HN 0.225 nan 8.370 nan 0.000 0.520 179 N N 0.209 118.921 118.700 0.020 0.000 2.609 179 N HA 0.283 5.020 4.740 -0.006 0.000 0.268 179 N C 0.359 175.884 175.510 0.024 0.000 1.106 179 N CA -0.131 52.918 53.050 -0.002 0.000 0.823 179 N CB 2.218 40.684 38.487 -0.035 0.000 1.263 179 N HN 0.012 nan 8.380 nan 0.000 0.533 180 G N 0.491 109.310 108.800 0.032 0.000 2.687 180 G HA2 -0.046 3.910 3.960 -0.006 0.000 0.222 180 G HA3 -0.046 3.910 3.960 -0.006 0.000 0.222 180 G C 1.121 176.030 174.900 0.015 0.000 1.445 180 G CA 0.227 45.356 45.100 0.047 0.000 0.836 180 G HN 0.363 nan 8.290 nan 0.000 0.598 181 S N 0.569 116.273 115.700 0.007 0.000 2.402 181 S HA -0.042 4.425 4.470 -0.006 0.000 0.229 181 S C 1.030 175.596 174.600 -0.057 0.000 1.021 181 S CA 0.944 59.142 58.200 -0.003 0.000 0.974 181 S CB -0.092 63.120 63.200 0.021 0.000 0.800 181 S HN 0.391 nan 8.310 nan 0.000 0.484 182 D N 1.042 121.398 120.400 -0.074 0.000 2.741 182 D HA 0.488 5.124 4.640 -0.006 0.000 0.233 182 D C 0.842 177.021 176.300 -0.202 0.000 1.160 182 D CA -0.102 53.809 54.000 -0.150 0.000 1.003 182 D CB 0.115 40.850 40.800 -0.109 0.000 1.064 182 D HN 0.167 nan 8.370 nan 0.000 0.503 183 A N 1.065 123.737 122.820 -0.246 0.000 1.968 183 A HA -0.126 4.191 4.320 -0.006 0.000 0.217 183 A C 2.206 179.466 177.584 -0.540 0.000 1.169 183 A CA 1.369 53.257 52.037 -0.249 0.000 0.638 183 A CB -0.477 18.500 19.000 -0.038 0.000 0.812 183 A HN 0.457 nan 8.150 nan 0.000 0.446 184 S N 0.010 115.077 115.700 -1.055 0.000 2.419 184 S HA -0.030 4.437 4.470 -0.006 0.000 0.235 184 S C 1.552 175.857 174.600 -0.492 0.000 1.019 184 S CA 1.603 59.074 58.200 -1.215 0.000 0.982 184 S CB -0.575 61.934 63.200 -1.152 0.000 0.789 184 S HN 0.723 nan 8.310 nan 0.000 0.490 185 G N 1.737 110.337 108.800 -0.333 0.000 3.591 185 G HA2 0.455 4.412 3.960 -0.006 0.000 0.282 185 G HA3 0.455 4.412 3.960 -0.006 0.000 0.282 185 G C 0.117 174.947 174.900 -0.118 0.000 1.238 185 G CA -0.334 44.657 45.100 -0.182 0.000 0.993 185 G HN 0.596 nan 8.290 nan 0.000 0.542 186 L N -2.254 118.901 121.223 -0.113 0.000 2.467 186 L HA 0.723 5.059 4.340 -0.006 0.000 0.270 186 L C 1.071 177.924 176.870 -0.028 0.000 1.205 186 L CA 0.300 55.107 54.840 -0.055 0.000 0.828 186 L CB 0.773 42.812 42.059 -0.033 0.000 1.101 186 L HN -0.087 nan 8.230 nan 0.000 0.479 187 G N -0.090 108.702 108.800 -0.014 0.000 3.228 187 G HA2 0.113 4.069 3.960 -0.006 0.000 0.245 187 G HA3 0.113 4.069 3.960 -0.006 0.000 0.245 187 G C 0.319 175.219 174.900 0.000 0.000 1.051 187 G CA -0.005 45.092 45.100 -0.007 0.000 0.809 187 G HN 0.662 nan 8.290 nan 0.000 0.531 188 T N 2.506 117.062 114.554 0.003 0.000 2.817 188 T HA 0.383 4.730 4.350 -0.006 0.000 0.295 188 T C 0.686 175.388 174.700 0.003 0.000 0.958 188 T CA 0.338 62.438 62.100 -0.000 0.000 1.157 188 T CB 0.892 69.759 68.868 -0.001 0.000 0.898 188 T HN 0.318 nan 8.240 nan 0.000 0.536 189 T N 0.112 114.664 114.554 -0.004 0.000 2.929 189 T HA 0.718 5.065 4.350 -0.006 0.000 0.284 189 T C -0.333 174.354 174.700 -0.023 0.000 1.014 189 T CA -1.145 60.959 62.100 0.006 0.000 1.051 189 T CB 1.631 70.508 68.868 0.016 0.000 1.028 189 T HN 0.602 nan 8.240 nan 0.000 0.485 190 A N 2.166 124.986 122.820 -0.000 0.000 2.363 190 A HA 0.615 4.932 4.320 -0.006 0.000 0.296 190 A C 0.120 177.826 177.584 0.204 0.000 1.237 190 A CA -0.805 51.202 52.037 -0.049 0.000 0.773 190 A CB 0.617 19.442 19.000 -0.292 0.000 1.153 190 A HN 0.814 nan 8.150 nan 0.000 0.473 191 T N 3.372 118.032 114.554 0.177 0.000 2.743 191 T HA 0.211 4.558 4.350 -0.006 0.000 0.293 191 T C 0.252 175.036 174.700 0.140 0.000 0.945 191 T CA -0.317 61.884 62.100 0.168 0.000 1.030 191 T CB 0.568 69.477 68.868 0.067 0.000 0.912 191 T HN 0.491 nan 8.240 nan 0.000 0.483 192 K N 3.250 123.646 120.400 -0.008 0.000 2.447 192 K HA 0.277 4.594 4.320 -0.006 0.000 0.281 192 K C -0.551 175.871 176.600 -0.298 0.000 1.031 192 K CA 0.114 56.083 56.287 -0.530 0.000 1.019 192 K CB 0.535 32.676 32.500 -0.598 0.000 0.918 192 K HN 0.401 nan 8.250 nan 0.000 0.476 193 V N 2.562 122.281 119.914 -0.324 0.000 3.130 193 V HA 0.145 4.262 4.120 -0.006 0.000 0.310 193 V C -0.928 175.092 176.094 -0.123 0.000 1.158 193 V CA -0.972 61.250 62.300 -0.130 0.000 1.029 193 V CB 2.200 34.025 31.823 0.003 0.000 1.057 193 V HN 0.798 nan 8.190 nan 0.000 0.436 194 E N 2.383 122.550 120.200 -0.056 0.000 2.493 194 E HA 0.396 4.743 4.350 -0.006 0.000 0.255 194 E C 0.885 177.506 176.600 0.035 0.000 0.999 194 E CA 1.462 57.839 56.400 -0.039 0.000 0.934 194 E CB 0.199 29.879 29.700 -0.034 0.000 0.940 194 E HN 1.296 nan 8.360 nan 0.000 0.473 195 G N 2.379 111.190 108.800 0.017 0.000 2.176 195 G HA2 -0.147 3.809 3.960 -0.006 0.000 0.253 195 G HA3 -0.147 3.809 3.960 -0.006 0.000 0.253 195 G C 0.618 175.603 174.900 0.142 0.000 0.979 195 G CA 0.106 45.271 45.100 0.108 0.000 0.641 195 G HN 1.295 nan 8.290 nan 0.000 0.530 196 G N -1.826 106.958 108.800 -0.026 0.000 2.552 196 G HA2 0.493 4.450 3.960 -0.006 0.000 0.137 196 G HA3 0.493 4.450 3.960 -0.006 0.000 0.137 196 G C -1.431 173.152 174.900 -0.529 0.000 1.135 196 G CA 0.124 45.083 45.100 -0.235 0.000 1.047 196 G HN 0.904 nan 8.290 nan 0.000 0.501 197 W N 0.088 121.217 121.300 -0.286 0.000 3.062 197 W HA 0.768 5.425 4.660 -0.005 0.000 0.336 197 W C -0.471 175.907 176.519 -0.235 0.000 1.224 197 W CA -0.713 56.476 57.345 -0.261 0.000 1.159 197 W CB 1.923 31.095 29.460 -0.479 0.000 1.454 197 W HN 0.330 nan 8.180 nan 0.000 0.569 198 K N 2.402 122.848 120.400 0.077 0.000 2.463 198 K HA 0.483 4.800 4.320 -0.006 0.000 0.255 198 K C -0.938 175.629 176.600 -0.054 0.000 0.942 198 K CA -0.760 55.544 56.287 0.028 0.000 0.814 198 K CB 1.545 34.086 32.500 0.068 0.000 1.122 198 K HN 0.199 nan 8.250 nan 0.000 0.425 199 I N 2.460 122.962 120.570 -0.112 0.000 2.353 199 I HA 0.309 4.476 4.170 -0.006 0.000 0.293 199 I C -0.160 175.915 176.117 -0.069 0.000 0.992 199 I CA -0.487 60.726 61.300 -0.146 0.000 1.268 199 I CB 0.978 38.853 38.000 -0.210 0.000 1.387 199 I HN 0.531 nan 8.210 nan 0.000 0.478 200 N N 3.972 122.641 118.700 -0.052 0.000 2.310 200 N HA 0.732 5.469 4.740 -0.006 0.000 0.292 200 N C -0.170 175.325 175.510 -0.024 0.000 1.049 200 N CA -0.241 52.792 53.050 -0.028 0.000 0.849 200 N CB 3.139 41.618 38.487 -0.013 0.000 1.532 200 N HN 0.968 nan 8.380 nan 0.000 0.479 201 G N 0.872 109.660 108.800 -0.019 0.000 2.369 201 G HA2 0.008 3.964 3.960 -0.006 0.000 0.295 201 G HA3 0.008 3.964 3.960 -0.006 0.000 0.295 201 G C -2.027 172.864 174.900 -0.014 0.000 1.298 201 G CA -0.793 44.298 45.100 -0.014 0.000 0.940 201 G HN 0.408 nan 8.290 nan 0.000 0.536 202 Q N -0.222 119.573 119.800 -0.009 0.000 2.345 202 Q HA 0.626 4.962 4.340 -0.006 0.000 0.268 202 Q C -0.814 175.186 176.000 0.000 0.000 1.054 202 Q CA -1.019 54.779 55.803 -0.008 0.000 0.835 202 Q CB 2.384 31.116 28.738 -0.009 0.000 1.339 202 Q HN 0.334 nan 8.270 nan 0.000 0.447 203 K N 1.783 122.183 120.400 0.000 0.000 2.318 203 K HA 0.575 4.892 4.320 -0.006 0.000 0.249 203 K C -0.937 175.673 176.600 0.018 0.000 0.942 203 K CA -0.724 55.577 56.287 0.022 0.000 0.808 203 K CB 2.507 35.020 32.500 0.022 0.000 1.189 203 K HN 0.519 nan 8.250 nan 0.000 0.428 204 R N 0.114 120.651 120.500 0.061 0.000 2.686 204 R HA 0.322 4.659 4.340 -0.006 0.000 0.283 204 R C -0.759 175.660 176.300 0.199 0.000 0.978 204 R CA -0.263 55.843 56.100 0.009 0.000 0.897 204 R CB 0.850 31.140 30.300 -0.017 0.000 1.192 204 R HN 0.766 nan 8.270 nan 0.000 0.457 205 W N 2.141 123.480 121.300 0.066 0.000 2.025 205 W HA -0.199 4.458 4.660 -0.005 0.000 0.270 205 W C -0.624 175.963 176.519 0.112 0.000 1.076 205 W CA -0.344 57.055 57.345 0.091 0.000 0.477 205 W CB -1.409 28.115 29.460 0.106 0.000 2.104 205 W HN 0.357 nan 8.180 nan 0.000 1.210 206 I N 1.692 122.419 120.570 0.262 0.000 2.421 206 I HA 0.323 4.489 4.170 -0.006 0.000 0.291 206 I C 1.453 177.676 176.117 0.177 0.000 1.089 206 I CA 0.735 62.162 61.300 0.211 0.000 1.354 206 I CB 0.015 38.091 38.000 0.128 0.000 1.413 206 I HN 0.027 nan 8.210 nan 0.000 0.513 207 G N 4.487 113.415 108.800 0.214 0.000 2.441 207 G HA2 0.186 4.142 3.960 -0.006 0.000 0.243 207 G HA3 0.186 4.142 3.960 -0.006 0.000 0.243 207 G C 0.650 175.594 174.900 0.074 0.000 1.281 207 G CA -0.219 44.996 45.100 0.191 0.000 0.854 207 G HN 0.792 nan 8.290 nan 0.000 0.560 208 N N -0.229 118.478 118.700 0.011 0.000 2.955 208 N HA -0.298 4.438 4.740 -0.006 0.000 0.230 208 N C 1.824 177.015 175.510 -0.533 0.000 0.891 208 N CA 1.775 54.587 53.050 -0.396 0.000 1.002 208 N CB -1.384 36.884 38.487 -0.365 0.000 1.063 208 N HN 0.826 nan 8.380 nan 0.000 0.601 209 S N -0.285 115.307 115.700 -0.180 0.000 2.419 209 S HA -0.138 4.329 4.470 -0.006 0.000 0.233 209 S C 1.887 176.430 174.600 -0.094 0.000 1.016 209 S CA 1.858 59.981 58.200 -0.128 0.000 0.974 209 S CB -0.699 62.481 63.200 -0.033 0.000 0.786 209 S HN 0.608 nan 8.310 nan 0.000 0.492 210 T N -1.182 113.365 114.554 -0.012 0.000 3.072 210 T HA 0.101 4.448 4.350 -0.006 0.000 0.266 210 T C 1.078 175.899 174.700 0.202 0.000 1.127 210 T CA 0.672 62.837 62.100 0.109 0.000 1.107 210 T CB -0.734 68.243 68.868 0.183 0.000 0.910 210 T HN 0.789 nan 8.240 nan 0.000 0.513 211 F N -0.373 119.611 119.950 0.056 0.000 2.915 211 F HA 0.790 5.314 4.527 -0.006 0.000 0.347 211 F C 0.514 176.351 175.800 0.062 0.000 1.104 211 F CA -1.495 56.541 58.000 0.059 0.000 1.126 211 F CB -0.210 38.861 39.000 0.118 0.000 1.145 211 F HN 0.161 nan 8.300 nan 0.000 0.541 212 A N 1.610 124.186 122.820 -0.408 0.000 2.498 212 A HA 0.130 4.447 4.320 -0.006 0.000 0.239 212 A C 0.963 178.504 177.584 -0.072 0.000 1.068 212 A CA 0.424 52.300 52.037 -0.268 0.000 0.766 212 A CB 0.011 18.852 19.000 -0.265 0.000 1.003 212 A HN 0.498 nan 8.150 nan 0.000 0.497 213 D N 0.461 120.852 120.400 -0.016 0.000 2.183 213 D HA 0.033 4.670 4.640 -0.006 0.000 0.205 213 D C -0.289 175.978 176.300 -0.056 0.000 0.962 213 D CA 1.095 55.095 54.000 0.001 0.000 0.849 213 D CB 0.080 40.908 40.800 0.046 0.000 0.978 213 D HN 0.271 nan 8.370 nan 0.000 0.488 214 L N 1.780 122.951 121.223 -0.087 0.000 2.325 214 L HA 0.284 4.621 4.340 -0.006 0.000 0.281 214 L C -0.632 176.156 176.870 -0.137 0.000 1.004 214 L CA -0.334 54.411 54.840 -0.158 0.000 0.823 214 L CB 2.096 44.020 42.059 -0.225 0.000 1.236 214 L HN -0.131 nan 8.230 nan 0.000 0.415 215 L N 5.382 126.519 121.223 -0.144 0.000 2.295 215 L HA 0.413 4.749 4.340 -0.006 0.000 0.281 215 L C -0.192 176.571 176.870 -0.178 0.000 1.018 215 L CA -0.479 54.283 54.840 -0.129 0.000 0.841 215 L CB 1.431 43.426 42.059 -0.107 0.000 1.218 215 L HN 0.475 nan 8.230 nan 0.000 0.424 216 I N 4.978 125.430 120.570 -0.197 0.000 2.329 216 I HA 0.116 4.283 4.170 -0.006 0.000 0.295 216 I C 0.331 176.156 176.117 -0.487 0.000 1.109 216 I CA 0.370 61.458 61.300 -0.353 0.000 1.297 216 I CB 0.249 38.054 38.000 -0.326 0.000 1.433 216 I HN 0.254 nan 8.210 nan 0.000 0.509 217 I N 7.276 127.592 120.570 -0.424 0.000 2.321 217 I HA 0.267 4.434 4.170 -0.006 0.000 0.291 217 I C -0.141 175.728 176.117 -0.413 0.000 0.998 217 I CA -0.484 60.622 61.300 -0.323 0.000 1.227 217 I CB 0.387 38.301 38.000 -0.143 0.000 1.368 217 I HN 0.229 nan 8.210 nan 0.000 0.466 218 F N 4.770 124.585 119.950 -0.224 0.000 2.420 218 F HA 0.625 5.148 4.527 -0.006 0.000 0.352 218 F C 0.668 176.428 175.800 -0.066 0.000 1.108 218 F CA -0.199 57.690 58.000 -0.186 0.000 1.162 218 F CB 1.356 40.185 39.000 -0.286 0.000 1.118 218 F HN 0.575 nan 8.300 nan 0.000 0.510 219 A N 3.562 126.485 122.820 0.171 0.000 2.572 219 A HA 0.651 4.968 4.320 -0.006 0.000 0.295 219 A C -0.947 176.709 177.584 0.121 0.000 1.072 219 A CA -1.027 51.082 52.037 0.120 0.000 0.691 219 A CB 1.385 20.417 19.000 0.054 0.000 1.291 219 A HN 0.744 nan 8.150 nan 0.000 0.404 220 R N 1.788 122.331 120.500 0.071 0.000 2.288 220 R HA 0.102 4.439 4.340 -0.006 0.000 0.330 220 R C -0.216 176.132 176.300 0.081 0.000 1.069 220 R CA -0.371 55.767 56.100 0.063 0.000 0.941 220 R CB 0.216 30.540 30.300 0.040 0.000 0.998 220 R HN 0.740 nan 8.270 nan 0.000 0.452 221 N N 3.111 121.866 118.700 0.091 0.000 2.434 221 N HA -0.078 4.659 4.740 -0.006 0.000 0.268 221 N C 0.476 176.088 175.510 0.171 0.000 1.256 221 N CA 0.459 53.602 53.050 0.155 0.000 0.914 221 N CB 1.307 39.866 38.487 0.119 0.000 1.088 221 N HN 0.687 nan 8.380 nan 0.000 0.478 222 T N 0.020 114.692 114.554 0.197 0.000 3.160 222 T HA -0.020 4.326 4.350 -0.006 0.000 0.257 222 T C 1.253 176.023 174.700 0.117 0.000 1.147 222 T CA 0.872 63.049 62.100 0.128 0.000 1.064 222 T CB -0.171 68.758 68.868 0.102 0.000 0.949 222 T HN 0.420 nan 8.240 nan 0.000 0.526 223 T N 2.162 116.810 114.554 0.156 0.000 2.939 223 T HA 0.003 4.349 4.350 -0.006 0.000 0.254 223 T C 2.267 177.024 174.700 0.096 0.000 1.041 223 T CA 1.462 63.631 62.100 0.116 0.000 1.142 223 T CB -0.269 68.678 68.868 0.131 0.000 0.874 223 T HN 0.730 nan 8.240 nan 0.000 0.452 224 T N -0.923 113.698 114.554 0.111 0.000 3.022 224 T HA 0.167 4.514 4.350 -0.006 0.000 0.250 224 T C 0.957 175.694 174.700 0.061 0.000 1.060 224 T CA 0.006 62.154 62.100 0.081 0.000 1.013 224 T CB -0.233 68.686 68.868 0.085 0.000 0.982 224 T HN 0.255 nan 8.240 nan 0.000 0.508 225 N N 1.651 120.391 118.700 0.066 0.000 2.725 225 N HA -0.140 4.597 4.740 -0.006 0.000 0.249 225 N C -0.950 174.583 175.510 0.038 0.000 1.103 225 N CA 0.689 53.767 53.050 0.048 0.000 0.707 225 N CB -0.576 37.931 38.487 0.034 0.000 1.043 225 N HN 0.632 nan 8.380 nan 0.000 0.553 226 Q N 0.101 119.929 119.800 0.046 0.000 2.416 226 Q HA 0.457 4.793 4.340 -0.006 0.000 0.279 226 Q C 0.451 176.476 176.000 0.042 0.000 1.101 226 Q CA -0.712 55.115 55.803 0.039 0.000 0.830 226 Q CB 1.438 30.197 28.738 0.035 0.000 1.402 226 Q HN 0.254 nan 8.270 nan 0.000 0.445 227 I N 2.128 122.731 120.570 0.054 0.000 2.556 227 I HA 0.022 4.188 4.170 -0.006 0.000 0.284 227 I C 0.178 176.303 176.117 0.013 0.000 1.114 227 I CA 0.203 61.545 61.300 0.069 0.000 1.418 227 I CB 0.246 38.325 38.000 0.131 0.000 1.394 227 I HN 0.316 nan 8.210 nan 0.000 0.552 228 N N 3.475 122.146 118.700 -0.048 0.000 2.531 228 N HA 0.677 5.414 4.740 -0.006 0.000 0.290 228 N C -0.385 174.851 175.510 -0.457 0.000 1.257 228 N CA -0.602 52.256 53.050 -0.320 0.000 0.863 228 N CB 1.932 40.068 38.487 -0.586 0.000 1.320 228 N HN 0.631 nan 8.380 nan 0.000 0.538 229 G N -0.184 108.097 108.800 -0.865 0.000 2.513 229 G HA2 0.692 4.649 3.960 -0.006 0.000 0.317 229 G HA3 0.692 4.649 3.960 -0.006 0.000 0.317 229 G C -1.538 172.631 174.900 -1.219 0.000 1.277 229 G CA -0.313 44.204 45.100 -0.973 0.000 0.955 229 G HN 0.281 nan 8.290 nan 0.000 0.484 230 F N 1.120 120.748 119.950 -0.536 0.000 2.547 230 F HA 0.430 4.954 4.527 -0.005 0.000 0.316 230 F C 0.309 175.888 175.800 -0.368 0.000 1.121 230 F CA -0.870 56.881 58.000 -0.415 0.000 0.911 230 F CB 2.387 41.149 39.000 -0.397 0.000 1.179 230 F HN 0.225 nan 8.300 nan 0.000 0.443 231 I N 4.470 124.959 120.570 -0.134 0.000 2.311 231 I HA 0.204 4.371 4.170 -0.006 0.000 0.297 231 I C -0.414 175.613 176.117 -0.149 0.000 1.131 231 I CA -0.355 60.826 61.300 -0.198 0.000 1.289 231 I CB -0.001 37.838 38.000 -0.268 0.000 1.446 231 I HN 0.242 nan 8.210 nan 0.000 0.524 232 V N 6.878 126.704 119.914 -0.146 0.000 2.644 232 V HA 0.344 4.460 4.120 -0.006 0.000 0.295 232 V C 0.374 176.399 176.094 -0.115 0.000 1.053 232 V CA -0.781 61.451 62.300 -0.113 0.000 0.987 232 V CB 1.548 33.310 31.823 -0.102 0.000 1.006 232 V HN 0.521 nan 8.190 nan 0.000 0.472 233 K N 2.729 123.086 120.400 -0.071 0.000 2.156 233 K HA 0.376 4.693 4.320 -0.006 0.000 0.254 233 K C -0.209 176.375 176.600 -0.027 0.000 0.950 233 K CA -0.948 55.308 56.287 -0.051 0.000 0.849 233 K CB 1.412 33.904 32.500 -0.013 0.000 1.100 233 K HN 0.610 nan 8.250 nan 0.000 0.434 234 K N 1.862 122.250 120.400 -0.020 0.000 2.550 234 K HA -0.164 4.153 4.320 -0.006 0.000 0.280 234 K C -0.655 175.951 176.600 0.010 0.000 0.987 234 K CA 0.880 57.165 56.287 -0.003 0.000 1.048 234 K CB 0.145 32.653 32.500 0.013 0.000 0.879 234 K HN 0.563 nan 8.250 nan 0.000 0.491 235 D N 0.086 120.493 120.400 0.011 0.000 3.077 235 D HA -0.184 4.452 4.640 -0.006 0.000 0.212 235 D C -0.513 175.799 176.300 0.019 0.000 1.125 235 D CA 1.359 55.369 54.000 0.016 0.000 0.970 235 D CB -1.384 39.429 40.800 0.021 0.000 1.110 235 D HN 0.717 nan 8.370 nan 0.000 0.419 236 A N 0.474 123.304 122.820 0.018 0.000 2.511 236 A HA 0.413 4.730 4.320 -0.006 0.000 0.242 236 A C -1.950 175.650 177.584 0.027 0.000 1.069 236 A CA -0.581 51.474 52.037 0.030 0.000 0.763 236 A CB 0.215 19.230 19.000 0.026 0.000 1.001 236 A HN -0.091 nan 8.150 nan 0.000 0.498 237 P HA 0.220 nan 4.420 nan 0.000 0.261 237 P C 1.033 178.348 177.300 0.024 0.000 1.183 237 P CA 1.937 65.053 63.100 0.026 0.000 0.761 237 P CB 0.506 32.222 31.700 0.027 0.000 0.785 238 G N 1.750 110.558 108.800 0.013 0.000 2.175 238 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.244 238 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.244 238 G C -0.337 174.564 174.900 0.000 0.000 0.982 238 G CA -0.214 44.890 45.100 0.007 0.000 0.641 238 G HN 0.589 nan 8.290 nan 0.000 0.527 239 L N 1.404 122.628 121.223 0.001 0.000 2.282 239 L HA 0.833 5.169 4.340 -0.006 0.000 0.288 239 L C 0.045 176.913 176.870 -0.003 0.000 1.033 239 L CA -0.826 54.010 54.840 -0.006 0.000 0.807 239 L CB 1.055 43.109 42.059 -0.009 0.000 1.209 239 L HN 0.375 nan 8.230 nan 0.000 0.423 240 K N 4.545 124.941 120.400 -0.006 0.000 2.513 240 K HA 0.911 5.227 4.320 -0.006 0.000 0.251 240 K C -1.874 174.722 176.600 -0.006 0.000 0.939 240 K CA -0.765 55.520 56.287 -0.003 0.000 0.793 240 K CB 1.843 34.342 32.500 -0.002 0.000 1.241 240 K HN 0.625 nan 8.250 nan 0.000 0.431 241 A N 2.076 124.896 122.820 -0.000 0.000 2.335 241 A HA 0.623 4.940 4.320 -0.006 0.000 0.304 241 A C -0.678 176.911 177.584 0.009 0.000 1.118 241 A CA -0.658 51.378 52.037 -0.002 0.000 0.757 241 A CB 1.328 20.327 19.000 -0.002 0.000 1.188 241 A HN 0.809 nan 8.150 nan 0.000 0.460 242 T N -0.276 114.276 114.554 -0.003 0.000 2.885 242 T HA 0.575 4.922 4.350 -0.006 0.000 0.285 242 T C -0.141 174.555 174.700 -0.007 0.000 1.019 242 T CA -0.894 61.207 62.100 0.001 0.000 1.010 242 T CB 1.400 70.261 68.868 -0.012 0.000 1.022 242 T HN 0.680 nan 8.240 nan 0.000 0.466 243 K N 1.575 121.983 120.400 0.013 0.000 2.485 243 K HA 0.196 4.513 4.320 -0.006 0.000 0.277 243 K C -0.502 176.071 176.600 -0.045 0.000 0.990 243 K CA -0.294 56.000 56.287 0.011 0.000 0.994 243 K CB 0.197 32.721 32.500 0.038 0.000 0.906 243 K HN 0.593 nan 8.250 nan 0.000 0.488 244 I N 7.471 127.994 120.570 -0.080 0.000 2.312 244 I HA 0.181 4.348 4.170 -0.006 0.000 0.291 244 I C -1.709 174.357 176.117 -0.085 0.000 1.031 244 I CA -1.974 59.232 61.300 -0.157 0.000 1.293 244 I CB 1.126 38.911 38.000 -0.357 0.000 1.403 244 I HN 0.608 nan 8.210 nan 0.000 0.484 245 P HA 0.353 nan 4.420 nan 0.000 0.284 245 P C -0.673 176.611 177.300 -0.028 0.000 1.287 245 P CA -0.348 62.730 63.100 -0.037 0.000 0.824 245 P CB 0.798 32.481 31.700 -0.029 0.000 1.180 246 N N -2.694 115.993 118.700 -0.020 0.000 2.829 246 N HA -0.134 4.603 4.740 -0.006 0.000 0.250 246 N C -0.454 175.064 175.510 0.014 0.000 1.090 246 N CA 0.854 53.900 53.050 -0.006 0.000 0.781 246 N CB -1.972 36.518 38.487 0.005 0.000 1.124 246 N HN 0.559 nan 8.380 nan 0.000 0.559 247 K N 0.768 121.175 120.400 0.011 0.000 2.350 247 K HA 0.215 4.532 4.320 -0.006 0.000 0.279 247 K C 1.956 178.543 176.600 -0.023 0.000 1.027 247 K CA -0.054 56.262 56.287 0.048 0.000 0.969 247 K CB 0.620 33.163 32.500 0.070 0.000 0.954 247 K HN 0.303 nan 8.250 nan 0.000 0.474 248 I N -1.224 119.364 120.570 0.030 0.000 3.030 248 I HA 0.176 4.343 4.170 -0.006 0.000 0.270 248 I C 0.804 176.988 176.117 0.112 0.000 1.211 248 I CA 0.064 61.393 61.300 0.048 0.000 1.479 248 I CB 0.391 38.451 38.000 0.101 0.000 1.105 248 I HN 0.427 nan 8.210 nan 0.000 0.447 249 G N 0.444 109.304 108.800 0.100 0.000 2.658 249 G HA2 0.572 4.528 3.960 -0.006 0.000 0.292 249 G HA3 0.572 4.528 3.960 -0.006 0.000 0.292 249 G C -0.113 174.875 174.900 0.146 0.000 1.320 249 G CA -0.958 44.274 45.100 0.220 0.000 0.933 249 G HN 0.249 nan 8.290 nan 0.000 0.476 250 L N -0.485 120.901 121.223 0.271 0.000 3.829 250 L HA -0.246 4.091 4.340 -0.006 0.000 0.440 250 L C 2.186 179.113 176.870 0.094 0.000 1.192 250 L CA 0.088 55.058 54.840 0.217 0.000 0.848 250 L CB -0.709 41.420 42.059 0.116 0.000 1.744 250 L HN 0.675 nan 8.230 nan 0.000 0.920 251 R N -0.425 119.977 120.500 -0.162 0.000 2.237 251 R HA -0.082 4.255 4.340 -0.006 0.000 0.219 251 R C 2.083 178.285 176.300 -0.164 0.000 1.080 251 R CA 1.386 57.250 56.100 -0.392 0.000 0.995 251 R CB -0.083 29.570 30.300 -1.077 0.000 0.875 251 R HN 0.542 nan 8.270 nan 0.000 0.462 252 M N 0.163 119.762 119.600 -0.002 0.000 2.349 252 M HA -0.025 4.452 4.480 -0.006 0.000 0.266 252 M C 0.286 176.716 176.300 0.218 0.000 1.076 252 M CA 0.640 55.999 55.300 0.098 0.000 1.126 252 M CB 0.454 33.108 32.600 0.091 0.000 1.392 252 M HN -0.153 nan 8.290 nan 0.000 0.440 253 V N 2.231 122.286 119.914 0.235 0.000 2.572 253 V HA -0.039 4.078 4.120 -0.006 0.000 0.291 253 V C 0.388 176.627 176.094 0.241 0.000 1.039 253 V CA -0.135 62.345 62.300 0.300 0.000 1.055 253 V CB 0.504 32.500 31.823 0.288 0.000 0.969 253 V HN 0.253 nan 8.190 nan 0.000 0.482 254 Q N 4.102 124.058 119.800 0.260 0.000 2.472 254 Q HA 0.275 4.611 4.340 -0.006 0.000 0.227 254 Q C -0.394 175.721 176.000 0.191 0.000 1.156 254 Q CA 0.044 55.985 55.803 0.229 0.000 0.924 254 Q CB 0.132 29.069 28.738 0.330 0.000 1.354 254 Q HN 0.701 nan 8.270 nan 0.000 0.525 255 N N 0.273 119.076 118.700 0.172 0.000 2.472 255 N HA 0.538 5.275 4.740 -0.006 0.000 0.277 255 N C -0.153 175.390 175.510 0.056 0.000 1.081 255 N CA -0.106 53.044 53.050 0.168 0.000 0.973 255 N CB 1.381 40.044 38.487 0.292 0.000 1.105 255 N HN 0.462 nan 8.380 nan 0.000 0.470 256 G N 0.452 109.276 108.800 0.039 0.000 2.495 256 G HA2 0.244 4.201 3.960 -0.006 0.000 0.318 256 G HA3 0.244 4.201 3.960 -0.006 0.000 0.318 256 G C -1.118 173.744 174.900 -0.062 0.000 1.257 256 G CA -0.609 44.483 45.100 -0.014 0.000 0.962 256 G HN 0.439 nan 8.290 nan 0.000 0.483 257 D N 1.347 121.690 120.400 -0.095 0.000 2.325 257 D HA 0.197 4.834 4.640 -0.006 0.000 0.251 257 D C 0.154 176.427 176.300 -0.045 0.000 1.196 257 D CA 0.520 54.465 54.000 -0.091 0.000 0.866 257 D CB 1.940 42.677 40.800 -0.105 0.000 1.101 257 D HN 0.151 nan 8.370 nan 0.000 0.476 258 I N 2.940 123.492 120.570 -0.030 0.000 2.336 258 I HA 0.148 4.314 4.170 -0.006 0.000 0.292 258 I C -0.292 175.812 176.117 -0.022 0.000 0.991 258 I CA -0.861 60.426 61.300 -0.022 0.000 1.227 258 I CB 1.483 39.473 38.000 -0.018 0.000 1.366 258 I HN 0.048 nan 8.210 nan 0.000 0.466 259 L N 8.391 129.602 121.223 -0.021 0.000 2.287 259 L HA 0.544 4.881 4.340 -0.006 0.000 0.287 259 L C -1.094 175.765 176.870 -0.019 0.000 1.022 259 L CA -0.289 54.539 54.840 -0.019 0.000 0.814 259 L CB 1.203 43.252 42.059 -0.017 0.000 1.217 259 L HN 0.435 nan 8.230 nan 0.000 0.420 260 L N 5.280 126.490 121.223 -0.021 0.000 2.316 260 L HA 0.529 4.865 4.340 -0.006 0.000 0.280 260 L C -0.463 176.395 176.870 -0.020 0.000 1.006 260 L CA -0.150 54.674 54.840 -0.025 0.000 0.836 260 L CB 1.552 43.587 42.059 -0.039 0.000 1.221 260 L HN 0.606 nan 8.230 nan 0.000 0.418 261 Q N 3.570 123.362 119.800 -0.013 0.000 2.401 261 Q HA 0.317 4.654 4.340 -0.006 0.000 0.260 261 Q C -0.424 175.577 176.000 0.001 0.000 1.034 261 Q CA -0.384 55.415 55.803 -0.006 0.000 0.737 261 Q CB 0.710 29.445 28.738 -0.004 0.000 1.227 261 Q HN 0.492 nan 8.270 nan 0.000 0.488 262 N N 1.045 119.746 118.700 0.002 0.000 2.716 262 N HA -0.168 4.569 4.740 -0.006 0.000 0.250 262 N C -0.953 174.580 175.510 0.039 0.000 1.033 262 N CA 0.744 53.805 53.050 0.018 0.000 0.727 262 N CB -1.197 37.303 38.487 0.021 0.000 0.950 262 N HN 0.267 nan 8.380 nan 0.000 0.541 263 V N 1.334 121.257 119.914 0.016 0.000 2.479 263 V HA 0.073 4.189 4.120 -0.006 0.000 0.281 263 V C 0.730 176.855 176.094 0.052 0.000 1.031 263 V CA -0.349 61.967 62.300 0.027 0.000 1.038 263 V CB 0.020 31.831 31.823 -0.020 0.000 0.981 263 V HN 0.227 nan 8.190 nan 0.000 0.478 264 F N 6.754 126.686 119.950 -0.030 0.000 2.445 264 F HA 0.530 5.054 4.527 -0.005 0.000 0.359 264 F C -0.061 175.740 175.800 0.001 0.000 1.101 264 F CA -0.171 57.821 58.000 -0.014 0.000 1.177 264 F CB 0.841 39.837 39.000 -0.007 0.000 1.110 264 F HN 0.256 nan 8.300 nan 0.000 0.522 265 V N 8.500 127.980 119.914 -0.723 0.000 2.407 265 V HA 0.378 4.495 4.120 -0.006 0.000 0.291 265 V C -2.259 173.413 176.094 -0.703 0.000 1.018 265 V CA -1.892 60.078 62.300 -0.550 0.000 0.842 265 V CB 1.544 33.206 31.823 -0.269 0.000 0.996 265 V HN 0.637 nan 8.190 nan 0.000 0.426 266 P HA 0.266 nan 4.420 nan 0.000 0.278 266 P C 0.434 177.754 177.300 0.033 0.000 1.238 266 P CA -0.303 62.620 63.100 -0.295 0.000 0.794 266 P CB 0.839 32.528 31.700 -0.019 0.000 0.955 267 D N 1.756 122.218 120.400 0.103 0.000 2.263 267 D HA -0.254 4.383 4.640 -0.006 0.000 0.193 267 D C 1.501 177.900 176.300 0.164 0.000 1.013 267 D CA 1.797 55.915 54.000 0.198 0.000 0.892 267 D CB -0.183 40.683 40.800 0.111 0.000 0.909 267 D HN 0.666 nan 8.370 nan 0.000 0.449 268 E N 0.175 120.440 120.200 0.109 0.000 2.204 268 E HA -0.145 4.202 4.350 -0.006 0.000 0.194 268 E C 1.003 177.660 176.600 0.096 0.000 0.989 268 E CA 0.931 57.384 56.400 0.088 0.000 0.824 268 E CB -0.050 29.695 29.700 0.075 0.000 0.756 268 E HN 0.146 nan 8.360 nan 0.000 0.477 269 D N 0.802 121.262 120.400 0.101 0.000 2.349 269 D HA 0.032 4.668 4.640 -0.006 0.000 0.214 269 D C 0.042 176.365 176.300 0.039 0.000 1.063 269 D CA -0.015 54.034 54.000 0.082 0.000 0.847 269 D CB 0.129 40.961 40.800 0.055 0.000 0.933 269 D HN 0.090 nan 8.370 nan 0.000 0.513 270 R N 1.225 121.764 120.500 0.065 0.000 2.340 270 R HA 0.224 4.560 4.340 -0.006 0.000 0.300 270 R C -0.234 175.944 176.300 -0.204 0.000 1.069 270 R CA -0.414 55.612 56.100 -0.123 0.000 0.984 270 R CB 0.464 30.765 30.300 0.002 0.000 1.003 270 R HN -0.072 nan 8.270 nan 0.000 0.459 271 L N 8.240 129.241 121.223 -0.370 0.000 2.385 271 L HA 0.193 4.530 4.340 -0.006 0.000 0.281 271 L C -1.226 175.508 176.870 -0.227 0.000 1.106 271 L CA -1.405 53.278 54.840 -0.263 0.000 0.856 271 L CB 1.187 43.069 42.059 -0.295 0.000 1.186 271 L HN 0.597 nan 8.230 nan 0.000 0.453 272 P HA -0.027 nan 4.420 nan 0.000 0.241 272 P C 1.124 178.375 177.300 -0.082 0.000 1.191 272 P CA 0.525 63.573 63.100 -0.087 0.000 0.771 272 P CB 0.404 32.081 31.700 -0.039 0.000 0.929 273 G N -0.332 108.413 108.800 -0.092 0.000 3.042 273 G HA2 0.149 4.106 3.960 -0.006 0.000 0.212 273 G HA3 0.149 4.106 3.960 -0.006 0.000 0.212 273 G C 0.174 175.031 174.900 -0.072 0.000 1.166 273 G CA 0.098 45.157 45.100 -0.068 0.000 0.767 273 G HN 0.153 nan 8.290 nan 0.000 0.546 274 V N 1.891 121.739 119.914 -0.111 0.000 2.313 274 V HA 0.327 4.443 4.120 -0.006 0.000 0.278 274 V C -0.069 175.955 176.094 -0.116 0.000 1.017 274 V CA -0.716 61.525 62.300 -0.097 0.000 0.823 274 V CB 1.212 32.977 31.823 -0.096 0.000 1.010 274 V HN 0.215 nan 8.190 nan 0.000 0.443 275 N N 2.384 121.044 118.700 -0.065 0.000 2.159 275 N HA 0.152 4.888 4.740 -0.006 0.000 0.217 275 N C 0.317 175.818 175.510 -0.015 0.000 1.223 275 N CA 0.449 53.472 53.050 -0.045 0.000 0.896 275 N CB 1.543 40.014 38.487 -0.027 0.000 1.064 275 N HN 0.764 nan 8.380 nan 0.000 0.518 276 S N -1.389 114.307 115.700 -0.007 0.000 2.669 276 S HA 0.222 4.689 4.470 -0.006 0.000 0.266 276 S C 0.042 174.670 174.600 0.047 0.000 1.149 276 S CA -0.689 57.532 58.200 0.034 0.000 0.842 276 S CB 0.125 63.347 63.200 0.036 0.000 1.160 276 S HN -0.099 nan 8.310 nan 0.000 0.487 277 F N 1.649 121.559 119.950 -0.066 0.000 2.365 277 F HA 0.084 4.607 4.527 -0.005 0.000 0.300 277 F C 2.447 178.195 175.800 -0.086 0.000 1.090 277 F CA 1.705 59.645 58.000 -0.099 0.000 1.408 277 F CB -0.386 38.548 39.000 -0.110 0.000 1.060 277 F HN 0.713 nan 8.300 nan 0.000 0.534 278 Q N -0.138 119.624 119.800 -0.064 0.000 2.181 278 Q HA -0.208 4.129 4.340 -0.006 0.000 0.205 278 Q C 1.623 177.517 176.000 -0.176 0.000 0.980 278 Q CA 1.640 57.376 55.803 -0.112 0.000 0.862 278 Q CB -0.204 28.514 28.738 -0.032 0.000 0.905 278 Q HN 0.440 nan 8.270 nan 0.000 0.429 279 D N -0.376 119.929 120.400 -0.157 0.000 2.123 279 D HA -0.115 4.521 4.640 -0.006 0.000 0.200 279 D C 2.106 178.303 176.300 -0.171 0.000 0.976 279 D CA 1.859 55.785 54.000 -0.123 0.000 0.831 279 D CB -0.328 40.433 40.800 -0.065 0.000 0.974 279 D HN 0.331 nan 8.370 nan 0.000 0.469 280 T N -1.441 112.927 114.554 -0.311 0.000 2.995 280 T HA -0.070 4.277 4.350 -0.006 0.000 0.269 280 T C 2.045 176.446 174.700 -0.498 0.000 1.091 280 T CA 1.536 63.398 62.100 -0.397 0.000 1.128 280 T CB 0.017 68.415 68.868 -0.785 0.000 0.891 280 T HN -0.079 nan 8.240 nan 0.000 0.492 281 S N 0.402 115.700 115.700 -0.669 0.000 2.377 281 S HA 0.030 4.496 4.470 -0.006 0.000 0.223 281 S C 2.084 176.541 174.600 -0.237 0.000 1.030 281 S CA 1.023 58.927 58.200 -0.495 0.000 0.970 281 S CB -0.358 62.569 63.200 -0.455 0.000 0.830 281 S HN 0.515 nan 8.310 nan 0.000 0.473 282 K N 0.678 120.969 120.400 -0.183 0.000 2.113 282 K HA -0.031 4.286 4.320 -0.006 0.000 0.208 282 K C 1.849 178.393 176.600 -0.094 0.000 1.047 282 K CA 1.458 57.684 56.287 -0.102 0.000 0.928 282 K CB -0.449 32.008 32.500 -0.073 0.000 0.716 282 K HN 0.230 nan 8.250 nan 0.000 0.446 283 V N 0.683 120.531 119.914 -0.110 0.000 2.323 283 V HA -0.204 3.912 4.120 -0.006 0.000 0.244 283 V C 2.105 178.080 176.094 -0.198 0.000 1.041 283 V CA 1.503 63.733 62.300 -0.117 0.000 1.025 283 V CB -0.364 31.436 31.823 -0.039 0.000 0.656 283 V HN 0.277 nan 8.190 nan 0.000 0.451 284 L N 0.122 121.219 121.223 -0.208 0.000 2.081 284 L HA -0.252 4.085 4.340 -0.006 0.000 0.212 284 L C 2.666 179.423 176.870 -0.189 0.000 1.080 284 L CA 1.654 56.355 54.840 -0.232 0.000 0.754 284 L CB -0.684 41.274 42.059 -0.167 0.000 0.893 284 L HN 0.401 nan 8.230 nan 0.000 0.433 285 A N -0.517 122.219 122.820 -0.140 0.000 1.877 285 A HA -0.146 4.171 4.320 -0.006 0.000 0.216 285 A C 2.234 179.734 177.584 -0.140 0.000 1.186 285 A CA 1.781 53.757 52.037 -0.103 0.000 0.620 285 A CB -0.774 18.194 19.000 -0.053 0.000 0.822 285 A HN 0.218 nan 8.150 nan 0.000 0.443 286 V N -0.267 119.542 119.914 -0.175 0.000 2.490 286 V HA -0.177 3.940 4.120 -0.006 0.000 0.250 286 V C 2.697 178.590 176.094 -0.334 0.000 1.061 286 V CA 2.181 64.283 62.300 -0.329 0.000 1.064 286 V CB -0.746 30.901 31.823 -0.293 0.000 0.670 286 V HN 0.644 nan 8.190 nan 0.000 0.461 287 S N -0.206 115.322 115.700 -0.286 0.000 2.395 287 S HA -0.106 4.360 4.470 -0.006 0.000 0.225 287 S C 2.138 176.597 174.600 -0.235 0.000 1.027 287 S CA 0.942 58.962 58.200 -0.300 0.000 0.965 287 S CB -0.199 62.762 63.200 -0.399 0.000 0.812 287 S HN 0.556 nan 8.310 nan 0.000 0.482 288 R N 0.337 120.720 120.500 -0.195 0.000 2.189 288 R HA 0.023 4.360 4.340 -0.006 0.000 0.223 288 R C 2.027 178.281 176.300 -0.077 0.000 1.092 288 R CA 1.097 57.119 56.100 -0.130 0.000 0.989 288 R CB -0.273 29.966 30.300 -0.101 0.000 0.876 288 R HN 0.327 nan 8.270 nan 0.000 0.457 289 V N 0.490 120.344 119.914 -0.099 0.000 2.358 289 V HA -0.240 3.876 4.120 -0.006 0.000 0.246 289 V C 2.274 178.412 176.094 0.073 0.000 1.047 289 V CA 1.458 63.739 62.300 -0.032 0.000 1.035 289 V CB -0.294 31.454 31.823 -0.125 0.000 0.658 289 V HN 0.269 nan 8.190 nan 0.000 0.452 290 M N -0.371 119.211 119.600 -0.030 0.000 2.200 290 M HA -0.064 4.412 4.480 -0.006 0.000 0.265 290 M C 2.276 178.617 176.300 0.069 0.000 1.066 290 M CA 1.394 56.697 55.300 0.006 0.000 1.127 290 M CB -1.033 31.504 32.600 -0.105 0.000 1.379 290 M HN 0.274 nan 8.290 nan 0.000 0.420 291 V N 0.626 120.540 119.914 0.001 0.000 2.407 291 V HA -0.206 3.910 4.120 -0.006 0.000 0.248 291 V C 2.638 178.790 176.094 0.096 0.000 1.055 291 V CA 1.695 64.016 62.300 0.035 0.000 1.049 291 V CB -1.348 30.440 31.823 -0.058 0.000 0.662 291 V HN 0.483 nan 8.190 nan 0.000 0.455 292 A N -1.560 121.303 122.820 0.072 0.000 2.070 292 A HA -0.215 4.102 4.320 -0.006 0.000 0.220 292 A C 1.833 179.399 177.584 -0.029 0.000 1.159 292 A CA 1.351 53.403 52.037 0.025 0.000 0.656 292 A CB -0.727 18.262 19.000 -0.018 0.000 0.800 292 A HN 0.702 nan 8.150 nan 0.000 0.453 293 W N -0.176 121.112 121.300 -0.020 0.000 2.770 293 W HA 0.071 4.727 4.660 -0.007 0.000 0.256 293 W C 2.399 178.931 176.519 0.021 0.000 1.291 293 W CA 0.786 58.115 57.345 -0.026 0.000 1.396 293 W CB 0.062 29.484 29.460 -0.064 0.000 1.114 293 W HN 0.423 nan 8.180 nan 0.000 0.637 294 Q N 0.232 120.164 119.800 0.220 0.000 2.020 294 Q HA -0.185 4.152 4.340 -0.006 0.000 0.202 294 Q C -0.449 175.632 176.000 0.135 0.000 0.982 294 Q CA 1.664 57.575 55.803 0.180 0.000 0.838 294 Q CB -1.502 27.347 28.738 0.184 0.000 0.899 294 Q HN 0.145 nan 8.270 nan 0.000 0.423 295 P HA -0.122 nan 4.420 nan 0.000 0.219 295 P C 0.988 178.319 177.300 0.052 0.000 1.150 295 P CA 1.058 64.196 63.100 0.064 0.000 0.814 295 P CB -0.053 31.673 31.700 0.043 0.000 0.787 296 I N -0.278 120.304 120.570 0.020 0.000 2.091 296 I HA -0.241 3.926 4.170 -0.006 0.000 0.239 296 I C 2.579 178.779 176.117 0.139 0.000 1.061 296 I CA 2.061 63.368 61.300 0.012 0.000 1.317 296 I CB -1.477 36.405 38.000 -0.196 0.000 1.031 296 I HN 0.019 nan 8.210 nan 0.000 0.401 297 G N 1.166 110.084 108.800 0.198 0.000 2.491 297 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.218 297 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.218 297 G C 1.688 176.697 174.900 0.182 0.000 1.180 297 G CA 1.022 46.254 45.100 0.220 0.000 0.774 297 G HN 0.354 nan 8.290 nan 0.000 0.562 298 I N 0.924 121.581 120.570 0.146 0.000 2.226 298 I HA -0.173 3.994 4.170 -0.006 0.000 0.245 298 I C 2.998 179.192 176.117 0.128 0.000 1.100 298 I CA 1.258 62.635 61.300 0.128 0.000 1.374 298 I CB -0.196 37.860 38.000 0.093 0.000 1.057 298 I HN 0.104 nan 8.210 nan 0.000 0.413 299 S N 0.381 116.148 115.700 0.112 0.000 2.399 299 S HA -0.139 4.327 4.470 -0.006 0.000 0.231 299 S C 2.001 176.693 174.600 0.154 0.000 1.022 299 S CA 1.314 59.579 58.200 0.109 0.000 0.983 299 S CB -0.217 63.026 63.200 0.071 0.000 0.803 299 S HN 0.340 nan 8.310 nan 0.000 0.480 300 M N 1.052 120.756 119.600 0.174 0.000 2.086 300 M HA -0.061 4.415 4.480 -0.006 0.000 0.261 300 M C 2.507 178.947 176.300 0.234 0.000 1.067 300 M CA 1.552 56.976 55.300 0.207 0.000 1.116 300 M CB -0.857 31.876 32.600 0.222 0.000 1.348 300 M HN 0.473 nan 8.290 nan 0.000 0.407 301 G N 0.549 109.491 108.800 0.236 0.000 2.446 301 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.217 301 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.217 301 G C 1.421 176.399 174.900 0.130 0.000 1.168 301 G CA 0.915 46.166 45.100 0.253 0.000 0.771 301 G HN 0.415 nan 8.290 nan 0.000 0.551 302 I N -0.781 119.862 120.570 0.122 0.000 2.163 302 I HA -0.209 3.958 4.170 -0.006 0.000 0.243 302 I C 2.464 178.622 176.117 0.068 0.000 1.085 302 I CA 1.420 62.761 61.300 0.069 0.000 1.347 302 I CB -0.334 37.708 38.000 0.070 0.000 1.044 302 I HN 0.240 nan 8.210 nan 0.000 0.408 303 Y N 2.033 122.353 120.300 0.033 0.000 2.114 303 Y HA -0.315 4.232 4.550 -0.005 0.000 0.284 303 Y C 2.280 178.209 175.900 0.049 0.000 1.143 303 Y CA 1.916 60.039 58.100 0.038 0.000 1.135 303 Y CB -0.290 38.192 38.460 0.037 0.000 0.980 303 Y HN 0.179 nan 8.280 nan 0.000 0.499 304 D N -0.052 120.454 120.400 0.176 0.000 2.133 304 D HA -0.243 4.393 4.640 -0.006 0.000 0.195 304 D C 2.085 178.353 176.300 -0.054 0.000 0.997 304 D CA 1.857 55.899 54.000 0.070 0.000 0.840 304 D CB -0.430 40.417 40.800 0.079 0.000 0.947 304 D HN 0.416 nan 8.370 nan 0.000 0.452 305 M N 0.058 119.599 119.600 -0.098 0.000 2.123 305 M HA -0.075 4.401 4.480 -0.006 0.000 0.263 305 M C 2.124 178.398 176.300 -0.044 0.000 1.069 305 M CA 1.263 56.498 55.300 -0.109 0.000 1.133 305 M CB -0.528 31.989 32.600 -0.139 0.000 1.356 305 M HN 0.027 nan 8.290 nan 0.000 0.415 306 C N -0.264 118.973 119.300 -0.105 0.000 2.413 306 C HA -0.191 4.266 4.460 -0.006 0.000 0.276 306 C C 2.699 177.621 174.990 -0.114 0.000 1.236 306 C CA 1.554 60.501 59.018 -0.119 0.000 1.735 306 C CB -1.578 26.049 27.740 -0.187 0.000 2.031 306 C HN 0.749 nan 8.230 nan 0.000 0.474 307 H N 0.642 119.490 119.070 -0.369 0.000 2.289 307 H HA -0.180 4.373 4.556 -0.005 0.000 0.296 307 H C 2.562 177.824 175.328 -0.111 0.000 1.091 307 H CA 2.205 58.060 56.048 -0.321 0.000 1.274 307 H CB -0.217 29.298 29.762 -0.412 0.000 1.364 307 H HN 0.239 nan 8.280 nan 0.000 0.490 308 R N -0.777 119.767 120.500 0.074 0.000 2.092 308 R HA -0.173 4.164 4.340 -0.006 0.000 0.231 308 R C 2.069 178.392 176.300 0.039 0.000 1.119 308 R CA 1.687 57.827 56.100 0.066 0.000 0.970 308 R CB -0.566 29.781 30.300 0.078 0.000 0.864 308 R HN 0.483 nan 8.270 nan 0.000 0.440 309 Y N 0.983 121.257 120.300 -0.043 0.000 2.220 309 Y HA -0.107 4.439 4.550 -0.006 0.000 0.291 309 Y C 2.011 177.889 175.900 -0.035 0.000 1.129 309 Y CA 1.460 59.554 58.100 -0.010 0.000 1.161 309 Y CB -0.107 38.344 38.460 -0.015 0.000 0.997 309 Y HN -0.010 nan 8.280 nan 0.000 0.522 310 L N -0.057 121.217 121.223 0.086 0.000 2.376 310 L HA -0.138 4.199 4.340 -0.006 0.000 0.219 310 L C 2.130 178.955 176.870 -0.074 0.000 1.133 310 L CA 1.049 55.898 54.840 0.014 0.000 0.816 310 L CB -0.364 41.693 42.059 -0.004 0.000 0.933 310 L HN 0.113 nan 8.230 nan 0.000 0.449 311 K N -0.109 120.215 120.400 -0.128 0.000 2.262 311 K HA -0.026 4.291 4.320 -0.006 0.000 0.200 311 K C 1.696 178.234 176.600 -0.103 0.000 1.049 311 K CA 0.662 56.875 56.287 -0.124 0.000 0.979 311 K CB 0.291 32.703 32.500 -0.147 0.000 0.773 311 K HN 0.365 nan 8.250 nan 0.000 0.474 312 E N 0.132 120.253 120.200 -0.131 0.000 2.102 312 E HA -0.007 4.340 4.350 -0.006 0.000 0.190 312 E C 0.736 177.218 176.600 -0.197 0.000 0.971 312 E CA 0.068 56.379 56.400 -0.149 0.000 0.821 312 E CB 0.360 29.970 29.700 -0.149 0.000 0.777 312 E HN -0.056 nan 8.360 nan 0.000 0.460 313 R N 2.150 122.480 120.500 -0.284 0.000 2.389 313 R HA 0.188 4.525 4.340 -0.006 0.000 0.295 313 R C -0.741 175.500 176.300 -0.098 0.000 1.075 313 R CA 0.378 56.325 56.100 -0.256 0.000 1.005 313 R CB 0.548 30.611 30.300 -0.396 0.000 0.987 313 R HN -0.043 nan 8.270 nan 0.000 0.452 314 K N 2.717 123.072 120.400 -0.075 0.000 2.324 314 K HA 0.298 4.615 4.320 -0.006 0.000 0.253 314 K C -0.987 175.616 176.600 0.005 0.000 0.932 314 K CA -0.720 55.564 56.287 -0.005 0.000 0.799 314 K CB 2.031 34.512 32.500 -0.033 0.000 1.154 314 K HN 0.338 nan 8.250 nan 0.000 0.425 315 Q N 1.415 121.276 119.800 0.102 0.000 2.353 315 Q HA 0.353 4.690 4.340 -0.006 0.000 0.275 315 Q C -1.284 174.862 176.000 0.243 0.000 1.029 315 Q CA -0.448 55.358 55.803 0.005 0.000 0.848 315 Q CB 0.920 29.623 28.738 -0.059 0.000 1.390 315 Q HN 0.588 nan 8.270 nan 0.000 0.401 316 F N 1.925 121.930 119.950 0.091 0.000 3.084 316 F HA -0.218 4.305 4.527 -0.006 0.000 0.286 316 F C 1.141 177.021 175.800 0.132 0.000 0.855 316 F CA 1.315 59.392 58.000 0.129 0.000 1.091 316 F CB -1.582 37.541 39.000 0.205 0.000 1.177 316 F HN 0.899 nan 8.300 nan 0.000 0.542 317 G N -1.200 107.705 108.800 0.176 0.000 2.141 317 G HA2 0.184 4.141 3.960 -0.006 0.000 0.242 317 G HA3 0.184 4.141 3.960 -0.006 0.000 0.242 317 G C 0.016 174.963 174.900 0.079 0.000 0.982 317 G CA 0.081 45.240 45.100 0.100 0.000 0.662 317 G HN 1.720 nan 8.290 nan 0.000 0.527 318 A N -0.855 122.042 122.820 0.128 0.000 2.594 318 A HA 0.923 5.239 4.320 -0.006 0.000 0.291 318 A C -3.132 174.507 177.584 0.093 0.000 1.105 318 A CA -1.292 50.767 52.037 0.038 0.000 0.694 318 A CB 1.553 20.483 19.000 -0.117 0.000 1.291 318 A HN 0.081 nan 8.150 nan 0.000 0.410 319 P HA 0.285 nan 4.420 nan 0.000 0.276 319 P C 0.855 178.237 177.300 0.137 0.000 1.230 319 P CA -0.234 62.887 63.100 0.035 0.000 0.776 319 P CB 0.450 32.129 31.700 -0.034 0.000 0.888 320 L N 2.203 123.551 121.223 0.208 0.000 2.270 320 L HA -0.281 4.056 4.340 -0.006 0.000 0.217 320 L C 2.098 179.143 176.870 0.291 0.000 1.107 320 L CA 1.799 56.844 54.840 0.342 0.000 0.772 320 L CB -0.819 41.348 42.059 0.180 0.000 0.902 320 L HN 0.439 nan 8.230 nan 0.000 0.439 321 A N -0.402 122.474 122.820 0.092 0.000 2.209 321 A HA 0.086 4.403 4.320 -0.006 0.000 0.212 321 A C 2.342 179.909 177.584 -0.028 0.000 1.158 321 A CA 1.196 53.237 52.037 0.007 0.000 0.742 321 A CB -0.384 18.564 19.000 -0.088 0.000 0.790 321 A HN 0.399 nan 8.150 nan 0.000 0.472 322 A N -1.008 121.751 122.820 -0.101 0.000 2.132 322 A HA 0.407 4.724 4.320 -0.006 0.000 0.213 322 A C 0.344 177.710 177.584 -0.364 0.000 1.154 322 A CA -0.068 51.787 52.037 -0.303 0.000 0.753 322 A CB -0.250 18.455 19.000 -0.491 0.000 0.826 322 A HN 0.352 nan 8.150 nan 0.000 0.469 323 F N 0.134 120.073 119.950 -0.017 0.000 2.410 323 F HA 0.277 4.800 4.527 -0.005 0.000 0.348 323 F C 1.511 177.296 175.800 -0.025 0.000 1.106 323 F CA -0.327 57.657 58.000 -0.026 0.000 1.163 323 F CB 0.877 39.863 39.000 -0.024 0.000 1.129 323 F HN 0.181 nan 8.300 nan 0.000 0.516 324 Q N 1.253 121.125 119.800 0.120 0.000 2.082 324 Q HA -0.232 4.105 4.340 -0.006 0.000 0.211 324 Q C 1.978 178.019 176.000 0.068 0.000 1.002 324 Q CA 1.860 57.701 55.803 0.063 0.000 0.868 324 Q CB -0.090 28.673 28.738 0.042 0.000 0.931 324 Q HN 0.621 nan 8.270 nan 0.000 0.414 325 L N 0.693 121.963 121.223 0.079 0.000 2.012 325 L HA -0.221 4.116 4.340 -0.006 0.000 0.210 325 L C 1.775 178.673 176.870 0.045 0.000 1.073 325 L CA 1.906 56.772 54.840 0.044 0.000 0.748 325 L CB -1.176 40.892 42.059 0.016 0.000 0.891 325 L HN 0.308 nan 8.230 nan 0.000 0.431 326 N N -1.328 117.420 118.700 0.080 0.000 2.106 326 N HA -0.200 4.537 4.740 -0.006 0.000 0.188 326 N C 1.774 177.314 175.510 0.049 0.000 1.029 326 N CA 0.812 53.900 53.050 0.064 0.000 0.848 326 N CB -0.116 38.437 38.487 0.110 0.000 1.007 326 N HN 0.454 nan 8.380 nan 0.000 0.423 327 Q N 0.741 120.575 119.800 0.057 0.000 2.135 327 Q HA -0.234 4.103 4.340 -0.006 0.000 0.204 327 Q C 2.134 178.157 176.000 0.040 0.000 0.981 327 Q CA 1.287 57.113 55.803 0.038 0.000 0.856 327 Q CB -0.041 28.714 28.738 0.027 0.000 0.902 327 Q HN 0.455 nan 8.270 nan 0.000 0.425 328 Q N 0.560 120.382 119.800 0.036 0.000 2.046 328 Q HA -0.208 4.128 4.340 -0.006 0.000 0.200 328 Q C 1.739 177.758 176.000 0.032 0.000 0.975 328 Q CA 1.251 57.073 55.803 0.032 0.000 0.836 328 Q CB 0.160 28.913 28.738 0.025 0.000 0.896 328 Q HN 0.048 nan 8.270 nan 0.000 0.428 329 K N 0.505 120.921 120.400 0.026 0.000 2.074 329 K HA -0.174 4.143 4.320 -0.006 0.000 0.209 329 K C 1.921 178.549 176.600 0.047 0.000 1.048 329 K CA 1.047 57.347 56.287 0.022 0.000 0.926 329 K CB -0.463 32.039 32.500 0.003 0.000 0.713 329 K HN 0.160 nan 8.250 nan 0.000 0.444 330 L N -0.179 121.079 121.223 0.058 0.000 2.056 330 L HA -0.119 4.218 4.340 -0.006 0.000 0.207 330 L C 1.848 178.844 176.870 0.209 0.000 1.078 330 L CA 1.358 56.267 54.840 0.116 0.000 0.749 330 L CB -0.246 41.848 42.059 0.058 0.000 0.901 330 L HN -0.042 nan 8.230 nan 0.000 0.433 331 V N -0.730 119.252 119.914 0.113 0.000 2.427 331 V HA -0.288 3.828 4.120 -0.006 0.000 0.248 331 V C 2.493 178.611 176.094 0.039 0.000 1.051 331 V CA 1.752 64.090 62.300 0.064 0.000 1.048 331 V CB -0.521 31.325 31.823 0.038 0.000 0.666 331 V HN 0.531 nan 8.190 nan 0.000 0.456 332 Q N -0.836 118.990 119.800 0.044 0.000 2.096 332 Q HA -0.237 4.100 4.340 -0.006 0.000 0.204 332 Q C 2.294 178.310 176.000 0.026 0.000 0.982 332 Q CA 1.979 57.798 55.803 0.028 0.000 0.850 332 Q CB -0.253 28.497 28.738 0.020 0.000 0.901 332 Q HN 0.569 nan 8.270 nan 0.000 0.422 333 M N -0.178 119.462 119.600 0.066 0.000 2.065 333 M HA -0.208 4.269 4.480 -0.006 0.000 0.259 333 M C 2.160 178.471 176.300 0.017 0.000 1.069 333 M CA 1.205 56.559 55.300 0.090 0.000 1.110 333 M CB -0.333 32.397 32.600 0.217 0.000 1.328 333 M HN 0.219 nan 8.290 nan 0.000 0.405 334 L N 0.437 121.634 121.223 -0.044 0.000 2.042 334 L HA -0.086 4.250 4.340 -0.006 0.000 0.210 334 L C 2.326 179.077 176.870 -0.199 0.000 1.076 334 L CA 2.121 56.763 54.840 -0.331 0.000 0.749 334 L CB -1.159 40.642 42.059 -0.431 0.000 0.893 334 L HN 0.292 nan 8.230 nan 0.000 0.432 335 G N -1.110 107.631 108.800 -0.098 0.000 2.421 335 G HA2 -0.308 3.649 3.960 -0.006 0.000 0.216 335 G HA3 -0.308 3.649 3.960 -0.006 0.000 0.216 335 G C 1.404 176.286 174.900 -0.029 0.000 1.171 335 G CA 0.999 46.061 45.100 -0.063 0.000 0.775 335 G HN 0.567 nan 8.290 nan 0.000 0.543 336 N N -0.036 118.657 118.700 -0.011 0.000 2.069 336 N HA -0.118 4.618 4.740 -0.006 0.000 0.191 336 N C 2.234 177.762 175.510 0.029 0.000 1.031 336 N CA 1.164 54.219 53.050 0.009 0.000 0.852 336 N CB -0.170 38.294 38.487 -0.038 0.000 1.018 336 N HN 0.156 nan 8.380 nan 0.000 0.423 337 V N 1.688 121.601 119.914 -0.002 0.000 2.252 337 V HA -0.274 3.842 4.120 -0.006 0.000 0.249 337 V C 2.307 178.453 176.094 0.086 0.000 1.056 337 V CA 1.627 63.945 62.300 0.029 0.000 1.022 337 V CB -0.590 31.223 31.823 -0.016 0.000 0.641 337 V HN 0.385 nan 8.190 nan 0.000 0.445 338 Q N -0.098 119.733 119.800 0.051 0.000 2.124 338 Q HA -0.114 4.222 4.340 -0.006 0.000 0.202 338 Q C 2.320 178.407 176.000 0.145 0.000 0.977 338 Q CA 1.942 57.829 55.803 0.141 0.000 0.850 338 Q CB -0.803 27.727 28.738 -0.347 0.000 0.901 338 Q HN 0.676 nan 8.270 nan 0.000 0.429 339 A N 0.593 123.484 122.820 0.118 0.000 1.874 339 A HA -0.050 4.266 4.320 -0.006 0.000 0.214 339 A C 2.232 179.954 177.584 0.229 0.000 1.189 339 A CA 1.011 53.163 52.037 0.190 0.000 0.615 339 A CB -0.432 18.751 19.000 0.304 0.000 0.830 339 A HN 0.250 nan 8.150 nan 0.000 0.443 340 M N -1.858 117.905 119.600 0.273 0.000 2.082 340 M HA -0.158 4.318 4.480 -0.006 0.000 0.258 340 M C 2.141 178.400 176.300 -0.067 0.000 1.069 340 M CA 2.048 57.468 55.300 0.200 0.000 1.102 340 M CB -0.476 32.176 32.600 0.088 0.000 1.336 340 M HN 0.552 nan 8.290 nan 0.000 0.404 341 F N 1.075 120.866 119.950 -0.266 0.000 2.075 341 F HA -0.233 4.290 4.527 -0.006 0.000 0.297 341 F C 1.971 177.553 175.800 -0.363 0.000 1.113 341 F CA 1.637 59.318 58.000 -0.532 0.000 1.218 341 F CB -0.193 38.299 39.000 -0.847 0.000 0.984 341 F HN -0.032 nan 8.300 nan 0.000 0.472 342 L N -0.733 120.540 121.223 0.085 0.000 2.042 342 L HA -0.273 4.064 4.340 -0.006 0.000 0.210 342 L C 2.473 179.432 176.870 0.147 0.000 1.076 342 L CA 1.406 56.369 54.840 0.206 0.000 0.749 342 L CB -0.625 41.571 42.059 0.228 0.000 0.893 342 L HN 0.279 nan 8.230 nan 0.000 0.432 343 M N 0.159 119.747 119.600 -0.020 0.000 2.065 343 M HA -0.134 4.343 4.480 -0.006 0.000 0.259 343 M C 2.123 178.336 176.300 -0.145 0.000 1.069 343 M CA 2.159 57.399 55.300 -0.099 0.000 1.110 343 M CB -0.945 31.572 32.600 -0.137 0.000 1.328 343 M HN 0.187 nan 8.290 nan 0.000 0.405 344 G N -1.646 106.930 108.800 -0.375 0.000 2.422 344 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.218 344 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.218 344 G C 1.290 176.179 174.900 -0.019 0.000 1.146 344 G CA 0.912 45.663 45.100 -0.581 0.000 0.769 344 G HN 0.681 nan 8.290 nan 0.000 0.547 345 W N 1.518 122.713 121.300 -0.175 0.000 2.354 345 W HA -0.076 4.581 4.660 -0.006 0.000 0.315 345 W C 2.674 179.242 176.519 0.081 0.000 1.206 345 W CA 1.782 59.182 57.345 0.093 0.000 1.290 345 W CB -0.141 29.340 29.460 0.034 0.000 1.152 345 W HN 0.129 nan 8.180 nan 0.000 0.489 346 R N 0.664 121.148 120.500 -0.027 0.000 2.091 346 R HA -0.175 4.162 4.340 -0.006 0.000 0.238 346 R C 2.113 178.269 176.300 -0.240 0.000 1.136 346 R CA 1.926 57.851 56.100 -0.291 0.000 0.959 346 R CB -1.474 28.817 30.300 -0.014 0.000 0.856 346 R HN 0.351 nan 8.270 nan 0.000 0.437 347 L N -0.099 121.060 121.223 -0.106 0.000 2.079 347 L HA -0.180 4.157 4.340 -0.006 0.000 0.210 347 L C 2.073 178.924 176.870 -0.031 0.000 1.081 347 L CA 1.631 56.440 54.840 -0.053 0.000 0.752 347 L CB -0.875 41.173 42.059 -0.018 0.000 0.896 347 L HN 0.295 nan 8.230 nan 0.000 0.433 348 C N -0.561 118.719 119.300 -0.034 0.000 2.432 348 C HA -0.122 4.335 4.460 -0.006 0.000 0.277 348 C C 2.687 177.619 174.990 -0.097 0.000 1.249 348 C CA 0.429 59.426 59.018 -0.035 0.000 1.725 348 C CB -0.810 26.901 27.740 -0.048 0.000 2.028 348 C HN 0.452 nan 8.230 nan 0.000 0.477 349 K N 0.929 121.157 120.400 -0.287 0.000 2.103 349 K HA -0.068 4.249 4.320 -0.006 0.000 0.207 349 K C 1.840 178.341 176.600 -0.164 0.000 1.048 349 K CA 1.172 57.287 56.287 -0.287 0.000 0.930 349 K CB -0.738 31.455 32.500 -0.511 0.000 0.716 349 K HN 0.541 nan 8.250 nan 0.000 0.444 350 L N -0.395 120.747 121.223 -0.134 0.000 2.042 350 L HA -0.224 4.113 4.340 -0.006 0.000 0.210 350 L C 2.564 179.417 176.870 -0.030 0.000 1.076 350 L CA 1.399 56.194 54.840 -0.074 0.000 0.749 350 L CB -0.560 41.468 42.059 -0.053 0.000 0.893 350 L HN 0.099 nan 8.230 nan 0.000 0.432 351 Y N 0.965 121.204 120.300 -0.101 0.000 2.200 351 Y HA -0.251 4.296 4.550 -0.006 0.000 0.290 351 Y C 2.510 178.361 175.900 -0.082 0.000 1.137 351 Y CA 1.679 59.730 58.100 -0.083 0.000 1.163 351 Y CB -0.086 38.328 38.460 -0.077 0.000 0.988 351 Y HN 0.168 nan 8.280 nan 0.000 0.518 352 E N -1.126 119.042 120.200 -0.054 0.000 2.153 352 E HA -0.164 4.183 4.350 -0.006 0.000 0.194 352 E C 1.443 177.947 176.600 -0.160 0.000 0.988 352 E CA 1.647 57.982 56.400 -0.109 0.000 0.811 352 E CB -0.095 29.571 29.700 -0.057 0.000 0.746 352 E HN 0.412 nan 8.360 nan 0.000 0.466 353 T N -0.947 113.519 114.554 -0.147 0.000 3.144 353 T HA 0.204 4.550 4.350 -0.006 0.000 0.249 353 T C 1.104 175.719 174.700 -0.141 0.000 1.089 353 T CA 0.419 62.445 62.100 -0.123 0.000 0.989 353 T CB 0.681 69.492 68.868 -0.095 0.000 0.992 353 T HN 0.351 nan 8.240 nan 0.000 0.540 354 G N 2.899 111.572 108.800 -0.211 0.000 2.168 354 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.257 354 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.257 354 G C 0.557 175.373 174.900 -0.139 0.000 0.997 354 G CA 0.553 45.528 45.100 -0.210 0.000 0.708 354 G HN 0.690 nan 8.290 nan 0.000 0.520 355 Q N -1.314 118.418 119.800 -0.113 0.000 2.194 355 Q HA 0.497 4.833 4.340 -0.006 0.000 0.214 355 Q C 1.128 177.099 176.000 -0.049 0.000 0.838 355 Q CA -0.413 55.347 55.803 -0.072 0.000 0.972 355 Q CB 0.530 29.231 28.738 -0.062 0.000 1.131 355 Q HN 0.559 nan 8.270 nan 0.000 0.498 356 M N 3.289 122.866 119.600 -0.039 0.000 2.188 356 M HA 0.170 4.647 4.480 -0.006 0.000 0.354 356 M C -0.301 176.006 176.300 0.012 0.000 1.342 356 M CA 0.136 55.443 55.300 0.011 0.000 1.117 356 M CB 1.109 33.769 32.600 0.099 0.000 1.670 356 M HN 0.280 nan 8.290 nan 0.000 0.466 357 T N 2.203 116.760 114.554 0.005 0.000 2.927 357 T HA 0.507 4.853 4.350 -0.006 0.000 0.281 357 T C -2.247 172.458 174.700 0.008 0.000 0.998 357 T CA -1.654 60.448 62.100 0.002 0.000 1.019 357 T CB 0.956 69.821 68.868 -0.004 0.000 1.061 357 T HN 0.469 nan 8.240 nan 0.000 0.518 358 P HA 0.082 nan 4.420 nan 0.000 0.220 358 P C 1.684 178.985 177.300 0.003 0.000 1.148 358 P CA 0.919 64.019 63.100 -0.000 0.000 0.803 358 P CB -0.340 31.360 31.700 -0.001 0.000 0.782 359 G N -0.456 108.348 108.800 0.006 0.000 2.484 359 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.218 359 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.218 359 G C 1.492 176.389 174.900 -0.006 0.000 1.130 359 G CA 0.305 45.408 45.100 0.004 0.000 0.784 359 G HN 0.299 nan 8.290 nan 0.000 0.543 360 Q N -0.044 119.751 119.800 -0.008 0.000 2.137 360 Q HA 0.161 4.497 4.340 -0.006 0.000 0.198 360 Q C 2.966 178.959 176.000 -0.013 0.000 0.960 360 Q CA 0.913 56.707 55.803 -0.015 0.000 0.847 360 Q CB -0.093 28.635 28.738 -0.015 0.000 0.915 360 Q HN 0.451 nan 8.270 nan 0.000 0.448 361 A N 0.341 123.156 122.820 -0.008 0.000 1.898 361 A HA -0.126 4.191 4.320 -0.006 0.000 0.216 361 A C 2.233 179.811 177.584 -0.011 0.000 1.181 361 A CA 1.424 53.452 52.037 -0.015 0.000 0.620 361 A CB -0.431 18.552 19.000 -0.028 0.000 0.819 361 A HN 0.190 nan 8.150 nan 0.000 0.442 362 S N -0.641 115.054 115.700 -0.008 0.000 2.382 362 S HA -0.115 4.352 4.470 -0.006 0.000 0.228 362 S C 1.851 176.456 174.600 0.009 0.000 1.027 362 S CA 1.386 59.584 58.200 -0.004 0.000 0.991 362 S CB -0.344 62.855 63.200 -0.001 0.000 0.823 362 S HN 0.484 nan 8.310 nan 0.000 0.469 363 L N 1.896 123.125 121.223 0.010 0.000 2.027 363 L HA 0.077 4.414 4.340 -0.006 0.000 0.206 363 L C 2.263 179.185 176.870 0.085 0.000 1.074 363 L CA 2.071 56.932 54.840 0.035 0.000 0.745 363 L CB -1.453 40.606 42.059 -0.000 0.000 0.898 363 L HN 0.286 nan 8.230 nan 0.000 0.433 364 G N -0.230 108.594 108.800 0.041 0.000 2.514 364 G HA2 -0.437 3.519 3.960 -0.006 0.000 0.217 364 G HA3 -0.437 3.519 3.960 -0.006 0.000 0.217 364 G C 1.614 176.580 174.900 0.111 0.000 1.198 364 G CA 1.244 46.376 45.100 0.053 0.000 0.780 364 G HN 0.494 nan 8.290 nan 0.000 0.565 365 K N 1.150 121.591 120.400 0.068 0.000 2.097 365 K HA 0.203 4.520 4.320 -0.006 0.000 0.206 365 K C 2.531 179.208 176.600 0.128 0.000 1.049 365 K CA 1.771 58.102 56.287 0.073 0.000 0.933 365 K CB -0.585 31.931 32.500 0.027 0.000 0.717 365 K HN 0.239 nan 8.250 nan 0.000 0.442 366 A N 0.302 123.212 122.820 0.149 0.000 1.845 366 A HA -0.123 4.193 4.320 -0.006 0.000 0.215 366 A C 2.218 180.051 177.584 0.415 0.000 1.195 366 A CA 1.495 53.685 52.037 0.255 0.000 0.616 366 A CB -1.356 17.696 19.000 0.086 0.000 0.832 366 A HN 0.686 nan 8.150 nan 0.000 0.443 367 W N 0.512 121.918 121.300 0.176 0.000 2.378 367 W HA -0.138 4.519 4.660 -0.005 0.000 0.313 367 W C 1.884 178.456 176.519 0.087 0.000 1.197 367 W CA 1.996 59.431 57.345 0.151 0.000 1.304 367 W CB -0.242 29.267 29.460 0.081 0.000 1.148 367 W HN 0.304 nan 8.180 nan 0.000 0.494 368 I N 0.065 120.853 120.570 0.364 0.000 2.208 368 I HA -0.384 3.782 4.170 -0.006 0.000 0.245 368 I C 2.588 178.703 176.117 -0.002 0.000 1.097 368 I CA 1.645 63.037 61.300 0.153 0.000 1.363 368 I CB -1.015 37.071 38.000 0.144 0.000 1.051 368 I HN -0.116 nan 8.210 nan 0.000 0.413 369 S N 0.179 115.928 115.700 0.082 0.000 2.368 369 S HA -0.285 4.182 4.470 -0.006 0.000 0.226 369 S C 2.219 176.864 174.600 0.076 0.000 1.044 369 S CA 2.141 60.422 58.200 0.136 0.000 1.062 369 S CB -0.454 62.887 63.200 0.235 0.000 0.931 369 S HN 0.546 nan 8.310 nan 0.000 0.440 370 S N 0.853 116.553 115.700 -0.000 0.000 2.368 370 S HA -0.119 4.347 4.470 -0.006 0.000 0.225 370 S C 1.874 176.275 174.600 -0.332 0.000 1.030 370 S CA 1.089 59.164 58.200 -0.208 0.000 0.999 370 S CB -0.237 62.751 63.200 -0.353 0.000 0.844 370 S HN 0.248 nan 8.310 nan 0.000 0.459 371 K N 1.184 121.318 120.400 -0.443 0.000 2.148 371 K HA 0.137 4.454 4.320 -0.006 0.000 0.204 371 K C 2.307 178.759 176.600 -0.247 0.000 1.050 371 K CA 1.101 57.113 56.287 -0.458 0.000 0.942 371 K CB -0.876 31.191 32.500 -0.722 0.000 0.724 371 K HN 0.485 nan 8.250 nan 0.000 0.446 372 A N 1.502 124.217 122.820 -0.175 0.000 1.897 372 A HA -0.121 4.195 4.320 -0.006 0.000 0.215 372 A C 2.203 179.718 177.584 -0.114 0.000 1.181 372 A CA 0.895 52.874 52.037 -0.097 0.000 0.620 372 A CB -0.277 18.696 19.000 -0.046 0.000 0.821 372 A HN 0.146 nan 8.150 nan 0.000 0.443 373 R N -0.143 120.245 120.500 -0.188 0.000 2.094 373 R HA -0.192 4.145 4.340 -0.006 0.000 0.239 373 R C 2.065 178.265 176.300 -0.167 0.000 1.137 373 R CA 1.925 57.872 56.100 -0.255 0.000 0.943 373 R CB -0.562 29.460 30.300 -0.462 0.000 0.850 373 R HN 0.719 nan 8.270 nan 0.000 0.433 374 E N -0.562 119.532 120.200 -0.176 0.000 2.058 374 E HA -0.154 4.193 4.350 -0.006 0.000 0.194 374 E C 2.001 178.563 176.600 -0.063 0.000 0.997 374 E CA 1.877 58.203 56.400 -0.123 0.000 0.801 374 E CB -0.091 29.520 29.700 -0.149 0.000 0.746 374 E HN 0.324 nan 8.360 nan 0.000 0.450 375 T N 0.739 115.258 114.554 -0.059 0.000 2.684 375 T HA -0.190 4.157 4.350 -0.006 0.000 0.267 375 T C 1.967 176.682 174.700 0.026 0.000 1.036 375 T CA 1.341 63.436 62.100 -0.010 0.000 1.148 375 T CB -0.272 68.594 68.868 -0.004 0.000 0.863 375 T HN 0.266 nan 8.240 nan 0.000 0.436 376 A N 0.863 123.710 122.820 0.045 0.000 1.898 376 A HA -0.068 4.249 4.320 -0.006 0.000 0.216 376 A C 2.570 180.272 177.584 0.196 0.000 1.181 376 A CA 2.026 54.145 52.037 0.138 0.000 0.620 376 A CB -1.046 18.056 19.000 0.170 0.000 0.819 376 A HN 0.441 nan 8.150 nan 0.000 0.442 377 S N -0.447 115.360 115.700 0.178 0.000 2.356 377 S HA -0.118 4.348 4.470 -0.006 0.000 0.223 377 S C 1.952 176.543 174.600 -0.015 0.000 1.032 377 S CA 1.519 59.797 58.200 0.130 0.000 1.005 377 S CB -0.485 62.770 63.200 0.091 0.000 0.867 377 S HN 0.493 nan 8.310 nan 0.000 0.449 378 L N 0.640 121.855 121.223 -0.012 0.000 2.017 378 L HA -0.012 4.325 4.340 -0.006 0.000 0.208 378 L C 2.872 179.709 176.870 -0.054 0.000 1.073 378 L CA 1.306 56.127 54.840 -0.032 0.000 0.745 378 L CB -1.145 40.907 42.059 -0.012 0.000 0.894 378 L HN 0.484 nan 8.230 nan 0.000 0.432 379 G N -0.648 108.129 108.800 -0.037 0.000 2.432 379 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.219 379 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.219 379 G C 1.809 176.621 174.900 -0.146 0.000 1.135 379 G CA 0.289 45.349 45.100 -0.067 0.000 0.767 379 G HN 0.146 nan 8.290 nan 0.000 0.550 380 R N 1.211 121.599 120.500 -0.188 0.000 2.066 380 R HA -0.072 4.265 4.340 -0.006 0.000 0.232 380 R C 2.702 178.820 176.300 -0.303 0.000 1.131 380 R CA 1.790 57.692 56.100 -0.330 0.000 0.955 380 R CB -0.423 29.499 30.300 -0.630 0.000 0.851 380 R HN 0.685 nan 8.270 nan 0.000 0.432 381 E N 0.192 120.249 120.200 -0.239 0.000 2.204 381 E HA -0.152 4.194 4.350 -0.006 0.000 0.194 381 E C 2.179 178.679 176.600 -0.167 0.000 0.989 381 E CA 0.747 57.031 56.400 -0.193 0.000 0.824 381 E CB -0.474 29.140 29.700 -0.143 0.000 0.756 381 E HN 0.293 nan 8.360 nan 0.000 0.477 382 L N 0.721 121.852 121.223 -0.154 0.000 2.187 382 L HA -0.110 4.227 4.340 -0.006 0.000 0.213 382 L C 2.000 178.771 176.870 -0.165 0.000 1.100 382 L CA 0.836 55.601 54.840 -0.125 0.000 0.765 382 L CB -0.165 41.832 42.059 -0.103 0.000 0.904 382 L HN 0.302 nan 8.230 nan 0.000 0.437 383 L N -0.759 120.283 121.223 -0.300 0.000 2.685 383 L HA 0.211 4.548 4.340 -0.006 0.000 0.233 383 L C 1.548 178.190 176.870 -0.380 0.000 1.173 383 L CA 0.186 54.722 54.840 -0.507 0.000 0.961 383 L CB -1.056 40.489 42.059 -0.857 0.000 1.217 383 L HN 0.366 nan 8.230 nan 0.000 0.478 384 G N 1.438 110.094 108.800 -0.240 0.000 2.661 384 G HA2 -0.415 3.541 3.960 -0.006 0.000 0.327 384 G HA3 -0.415 3.541 3.960 -0.006 0.000 0.327 384 G C 1.031 175.777 174.900 -0.257 0.000 1.320 384 G CA 0.413 45.392 45.100 -0.202 0.000 0.997 384 G HN 0.384 nan 8.290 nan 0.000 0.543 385 G N -0.120 108.534 108.800 -0.244 0.000 2.459 385 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.217 385 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.217 385 G C 1.556 176.255 174.900 -0.335 0.000 1.183 385 G CA 1.477 46.428 45.100 -0.250 0.000 0.776 385 G HN 0.852 nan 8.290 nan 0.000 0.552 386 N N 0.718 119.111 118.700 -0.511 0.000 2.417 386 N HA -0.079 4.658 4.740 -0.006 0.000 0.187 386 N C 2.081 177.262 175.510 -0.549 0.000 1.027 386 N CA 0.429 53.054 53.050 -0.708 0.000 0.891 386 N CB -0.124 37.550 38.487 -1.355 0.000 0.956 386 N HN 0.360 nan 8.380 nan 0.000 0.442 387 G N 0.957 109.473 108.800 -0.474 0.000 2.776 387 G HA2 -0.077 3.880 3.960 -0.006 0.000 0.209 387 G HA3 -0.077 3.880 3.960 -0.006 0.000 0.209 387 G C 1.198 175.921 174.900 -0.294 0.000 1.145 387 G CA 0.228 45.095 45.100 -0.388 0.000 0.791 387 G HN 0.501 nan 8.290 nan 0.000 0.530 388 I N -2.818 117.611 120.570 -0.235 0.000 4.081 388 I HA 0.480 4.647 4.170 -0.006 0.000 0.333 388 I C -0.650 175.420 176.117 -0.078 0.000 1.413 388 I CA -0.557 60.650 61.300 -0.154 0.000 1.110 388 I CB 0.584 38.506 38.000 -0.130 0.000 1.082 388 I HN -0.266 nan 8.210 nan 0.000 0.402 389 L N 1.907 123.087 121.223 -0.072 0.000 2.282 389 L HA 0.592 4.929 4.340 -0.006 0.000 0.288 389 L C 1.501 178.381 176.870 0.017 0.000 1.033 389 L CA -0.044 54.807 54.840 0.018 0.000 0.807 389 L CB 1.370 43.490 42.059 0.101 0.000 1.209 389 L HN 0.223 nan 8.230 nan 0.000 0.423 390 A N 2.561 125.370 122.820 -0.018 0.000 1.978 390 A HA -0.203 4.113 4.320 -0.006 0.000 0.220 390 A C 1.621 179.159 177.584 -0.078 0.000 1.170 390 A CA 1.867 53.829 52.037 -0.125 0.000 0.636 390 A CB -0.562 18.393 19.000 -0.074 0.000 0.810 390 A HN 0.857 nan 8.150 nan 0.000 0.448 391 D N -1.146 119.242 120.400 -0.020 0.000 2.190 391 D HA -0.156 4.481 4.640 -0.006 0.000 0.200 391 D C 0.709 176.843 176.300 -0.276 0.000 0.992 391 D CA 1.299 55.219 54.000 -0.133 0.000 0.854 391 D CB -0.282 40.424 40.800 -0.156 0.000 0.936 391 D HN 0.572 nan 8.370 nan 0.000 0.462 392 F N -0.804 119.087 119.950 -0.099 0.000 2.668 392 F HA 0.297 4.820 4.527 -0.006 0.000 0.297 392 F C 1.247 176.956 175.800 -0.152 0.000 1.124 392 F CA -0.291 57.636 58.000 -0.121 0.000 1.353 392 F CB 0.382 39.270 39.000 -0.186 0.000 0.992 392 F HN -0.227 nan 8.300 nan 0.000 0.524 393 L N -1.500 119.704 121.223 -0.032 0.000 3.530 393 L HA -0.442 3.895 4.340 -0.006 0.000 0.357 393 L C 1.568 178.389 176.870 -0.082 0.000 2.051 393 L CA 2.076 56.882 54.840 -0.057 0.000 2.804 393 L CB -1.385 40.660 42.059 -0.023 0.000 1.640 393 L HN -0.037 nan 8.230 nan 0.000 0.757 394 V N 0.112 119.983 119.914 -0.073 0.000 2.282 394 V HA -0.358 3.758 4.120 -0.006 0.000 0.249 394 V C 2.732 178.789 176.094 -0.062 0.000 1.057 394 V CA 2.842 65.097 62.300 -0.074 0.000 1.032 394 V CB -1.438 30.303 31.823 -0.136 0.000 0.645 394 V HN 0.795 nan 8.190 nan 0.000 0.447 395 A N -0.278 122.473 122.820 -0.116 0.000 1.883 395 A HA -0.306 4.011 4.320 -0.006 0.000 0.217 395 A C 2.368 179.875 177.584 -0.128 0.000 1.186 395 A CA 2.407 54.386 52.037 -0.098 0.000 0.624 395 A CB -0.527 18.401 19.000 -0.121 0.000 0.822 395 A HN 0.558 nan 8.150 nan 0.000 0.444 396 K N -0.500 119.677 120.400 -0.372 0.000 2.002 396 K HA -0.076 4.241 4.320 -0.006 0.000 0.209 396 K C 2.219 178.640 176.600 -0.299 0.000 1.048 396 K CA 1.255 57.095 56.287 -0.745 0.000 0.930 396 K CB -0.362 31.586 32.500 -0.921 0.000 0.714 396 K HN 0.355 nan 8.250 nan 0.000 0.438 397 A N 0.879 123.620 122.820 -0.131 0.000 1.877 397 A HA -0.186 4.130 4.320 -0.006 0.000 0.216 397 A C 2.032 179.644 177.584 0.047 0.000 1.186 397 A CA 1.552 53.583 52.037 -0.010 0.000 0.620 397 A CB -0.923 18.094 19.000 0.029 0.000 0.822 397 A HN 0.554 nan 8.150 nan 0.000 0.443 398 F N 0.613 120.516 119.950 -0.077 0.000 2.091 398 F HA -0.287 4.237 4.527 -0.006 0.000 0.299 398 F C 2.425 178.212 175.800 -0.022 0.000 1.103 398 F CA 1.976 59.941 58.000 -0.059 0.000 1.228 398 F CB -0.680 38.275 39.000 -0.074 0.000 0.984 398 F HN 0.301 nan 8.300 nan 0.000 0.477 399 C N 0.629 119.956 119.300 0.045 0.000 2.446 399 C HA -0.150 4.307 4.460 -0.006 0.000 0.277 399 C C 2.419 177.428 174.990 0.031 0.000 1.275 399 C CA 1.173 60.212 59.018 0.034 0.000 1.727 399 C CB -1.191 26.760 27.740 0.353 0.000 2.010 399 C HN 0.507 nan 8.230 nan 0.000 0.486 400 D N 0.891 121.344 120.400 0.088 0.000 2.144 400 D HA -0.081 4.555 4.640 -0.006 0.000 0.199 400 D C 2.033 178.318 176.300 -0.025 0.000 0.984 400 D CA 0.873 54.928 54.000 0.091 0.000 0.834 400 D CB -0.465 40.407 40.800 0.120 0.000 0.955 400 D HN 0.430 nan 8.370 nan 0.000 0.465 401 L N 0.841 122.021 121.223 -0.073 0.000 2.127 401 L HA -0.176 4.161 4.340 -0.006 0.000 0.211 401 L C 2.331 179.134 176.870 -0.113 0.000 1.089 401 L CA 0.929 55.713 54.840 -0.094 0.000 0.757 401 L CB -0.183 41.796 42.059 -0.133 0.000 0.899 401 L HN -0.021 nan 8.230 nan 0.000 0.434 402 E N 0.042 120.140 120.200 -0.169 0.000 2.038 402 E HA -0.183 4.163 4.350 -0.006 0.000 0.195 402 E C -0.312 176.238 176.600 -0.083 0.000 1.000 402 E CA 1.538 57.852 56.400 -0.142 0.000 0.803 402 E CB -1.591 28.004 29.700 -0.174 0.000 0.750 402 E HN 0.458 nan 8.360 nan 0.000 0.448 403 P HA -0.054 nan 4.420 nan 0.000 0.219 403 P C 1.734 178.778 177.300 -0.428 0.000 1.150 403 P CA 0.962 63.892 63.100 -0.283 0.000 0.814 403 P CB -0.072 31.434 31.700 -0.323 0.000 0.787 404 I N -1.511 118.832 120.570 -0.379 0.000 2.286 404 I HA -0.249 3.918 4.170 -0.006 0.000 0.248 404 I C 2.612 178.781 176.117 0.086 0.000 1.115 404 I CA 1.306 62.451 61.300 -0.258 0.000 1.392 404 I CB -0.747 37.222 38.000 -0.052 0.000 1.065 404 I HN -0.141 nan 8.210 nan 0.000 0.418 405 Y N 0.992 121.252 120.300 -0.066 0.000 2.421 405 Y HA -0.222 4.324 4.550 -0.006 0.000 0.292 405 Y C 2.399 178.315 175.900 0.026 0.000 1.136 405 Y CA 1.672 59.761 58.100 -0.018 0.000 1.255 405 Y CB -0.152 38.257 38.460 -0.084 0.000 0.991 405 Y HN 0.043 nan 8.280 nan 0.000 0.552 406 T N -0.034 114.531 114.554 0.018 0.000 3.004 406 T HA 0.002 4.348 4.350 -0.006 0.000 0.243 406 T C -0.091 174.631 174.700 0.036 0.000 1.020 406 T CA 0.519 62.597 62.100 -0.037 0.000 1.145 406 T CB -0.401 68.422 68.868 -0.076 0.000 0.876 406 T HN 0.286 nan 8.240 nan 0.000 0.449 407 Y N 1.861 122.095 120.300 -0.110 0.000 2.281 407 Y HA 0.515 5.061 4.550 -0.006 0.000 0.337 407 Y C 0.646 176.513 175.900 -0.056 0.000 1.304 407 Y CA -2.032 56.012 58.100 -0.093 0.000 1.465 407 Y CB -0.362 38.046 38.460 -0.087 0.000 1.350 407 Y HN 0.221 nan 8.280 nan 0.000 0.575 408 E N 0.085 120.215 120.200 -0.116 0.000 2.586 408 E HA -0.047 4.300 4.350 -0.006 0.000 0.259 408 E C 0.029 176.593 176.600 -0.060 0.000 1.107 408 E CA 1.657 57.945 56.400 -0.187 0.000 0.754 408 E CB -1.537 27.975 29.700 -0.315 0.000 1.335 408 E HN 1.685 nan 8.360 nan 0.000 0.411 409 G N -0.595 108.199 108.800 -0.010 0.000 3.172 409 G HA2 -0.039 3.918 3.960 -0.006 0.000 0.686 409 G HA3 -0.039 3.918 3.960 -0.006 0.000 0.686 409 G C 0.151 175.038 174.900 -0.021 0.000 1.009 409 G CA 0.144 45.243 45.100 -0.002 0.000 0.787 409 G HN 0.955 nan 8.290 nan 0.000 0.559 410 T N 0.804 115.339 114.554 -0.031 0.000 2.734 410 T HA 0.285 4.631 4.350 -0.006 0.000 0.314 410 T C 1.423 176.048 174.700 -0.125 0.000 1.057 410 T CA 0.848 62.895 62.100 -0.087 0.000 1.047 410 T CB 0.790 69.627 68.868 -0.052 0.000 0.991 410 T HN 1.503 nan 8.240 nan 0.000 0.540 411 Y N 1.082 121.137 120.300 -0.408 0.000 2.207 411 Y HA -0.162 4.385 4.550 -0.006 0.000 0.287 411 Y C 2.059 177.869 175.900 -0.149 0.000 1.156 411 Y CA 2.252 60.130 58.100 -0.369 0.000 1.182 411 Y CB -0.548 37.534 38.460 -0.630 0.000 0.979 411 Y HN 0.729 nan 8.280 nan 0.000 0.521 412 D N 0.083 120.377 120.400 -0.176 0.000 2.103 412 D HA -0.167 4.470 4.640 -0.006 0.000 0.199 412 D C 2.266 178.481 176.300 -0.142 0.000 0.978 412 D CA 1.388 55.278 54.000 -0.183 0.000 0.829 412 D CB -0.044 40.735 40.800 -0.035 0.000 0.981 412 D HN 0.334 nan 8.370 nan 0.000 0.464 413 I N 1.748 122.299 120.570 -0.032 0.000 2.163 413 I HA -0.241 3.926 4.170 -0.006 0.000 0.243 413 I C 1.867 178.031 176.117 0.078 0.000 1.085 413 I CA 1.238 62.606 61.300 0.112 0.000 1.347 413 I CB -1.218 36.855 38.000 0.121 0.000 1.044 413 I HN -0.021 nan 8.210 nan 0.000 0.408 414 N N -0.045 118.634 118.700 -0.035 0.000 2.166 414 N HA -0.145 4.591 4.740 -0.006 0.000 0.186 414 N C 1.738 177.178 175.510 -0.117 0.000 1.019 414 N CA 1.759 54.778 53.050 -0.052 0.000 0.856 414 N CB -0.156 38.292 38.487 -0.064 0.000 0.993 414 N HN 0.266 nan 8.380 nan 0.000 0.426 415 T N 0.744 115.139 114.554 -0.266 0.000 2.720 415 T HA -0.073 4.273 4.350 -0.006 0.000 0.268 415 T C 1.712 176.287 174.700 -0.208 0.000 1.037 415 T CA 0.920 62.841 62.100 -0.299 0.000 1.144 415 T CB -0.212 68.364 68.868 -0.487 0.000 0.864 415 T HN 0.167 nan 8.240 nan 0.000 0.444 416 L N 0.506 121.585 121.223 -0.241 0.000 2.313 416 L HA 0.019 4.356 4.340 -0.006 0.000 0.214 416 L C 2.502 179.246 176.870 -0.210 0.000 1.119 416 L CA 0.273 54.873 54.840 -0.400 0.000 0.809 416 L CB -0.454 41.071 42.059 -0.890 0.000 0.933 416 L HN 0.138 nan 8.230 nan 0.000 0.449 417 V N -0.268 119.691 119.914 0.076 0.000 2.261 417 V HA -0.278 3.839 4.120 -0.006 0.000 0.246 417 V C 2.567 178.694 176.094 0.055 0.000 1.047 417 V CA 2.476 64.889 62.300 0.189 0.000 1.015 417 V CB -0.823 31.100 31.823 0.165 0.000 0.642 417 V HN 0.460 nan 8.190 nan 0.000 0.446 418 T N 0.383 114.935 114.554 -0.002 0.000 2.746 418 T HA -0.135 4.212 4.350 -0.006 0.000 0.267 418 T C 1.944 176.622 174.700 -0.036 0.000 1.039 418 T CA 1.544 63.632 62.100 -0.020 0.000 1.142 418 T CB -0.795 68.053 68.868 -0.033 0.000 0.866 418 T HN 0.619 nan 8.240 nan 0.000 0.444 419 G N 1.422 110.177 108.800 -0.076 0.000 2.476 419 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.218 419 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.218 419 G C 1.565 176.422 174.900 -0.072 0.000 1.164 419 G CA 1.014 46.057 45.100 -0.096 0.000 0.768 419 G HN 0.461 nan 8.290 nan 0.000 0.560 420 R N 0.493 120.957 120.500 -0.059 0.000 2.092 420 R HA -0.028 4.309 4.340 -0.006 0.000 0.231 420 R C 2.412 178.719 176.300 0.013 0.000 1.119 420 R CA 1.708 57.804 56.100 -0.005 0.000 0.970 420 R CB -0.317 30.038 30.300 0.091 0.000 0.864 420 R HN 0.541 nan 8.270 nan 0.000 0.440 421 E N 0.113 120.322 120.200 0.015 0.000 2.072 421 E HA -0.139 4.208 4.350 -0.006 0.000 0.190 421 E C 1.893 178.492 176.600 -0.001 0.000 0.982 421 E CA 1.505 57.912 56.400 0.012 0.000 0.803 421 E CB 0.147 29.855 29.700 0.013 0.000 0.755 421 E HN 0.340 nan 8.360 nan 0.000 0.453 422 V N -0.776 119.132 119.914 -0.010 0.000 2.591 422 V HA -0.086 4.031 4.120 -0.006 0.000 0.249 422 V C 2.350 178.436 176.094 -0.013 0.000 1.053 422 V CA 1.790 64.082 62.300 -0.013 0.000 1.068 422 V CB -0.795 31.018 31.823 -0.017 0.000 0.689 422 V HN 0.392 nan 8.190 nan 0.000 0.462 423 T N -3.054 111.490 114.554 -0.016 0.000 3.051 423 T HA 0.348 4.695 4.350 -0.006 0.000 0.255 423 T C 1.839 176.534 174.700 -0.008 0.000 1.085 423 T CA 1.080 63.171 62.100 -0.015 0.000 1.109 423 T CB 0.114 68.967 68.868 -0.024 0.000 0.921 423 T HN 1.620 nan 8.240 nan 0.000 0.488 424 G N 1.525 110.323 108.800 -0.003 0.000 2.162 424 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.260 424 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.260 424 G C -0.008 174.897 174.900 0.008 0.000 0.976 424 G CA 0.327 45.429 45.100 0.005 0.000 0.655 424 G HN 0.690 nan 8.290 nan 0.000 0.533 425 I N 0.875 121.446 120.570 0.001 0.000 2.418 425 I HA 0.621 4.788 4.170 -0.006 0.000 0.287 425 I C 0.675 176.792 176.117 -0.000 0.000 1.008 425 I CA -0.813 60.488 61.300 0.002 0.000 1.104 425 I CB 1.898 39.892 38.000 -0.010 0.000 1.264 425 I HN 0.226 nan 8.210 nan 0.000 0.438 426 A N 3.864 126.705 122.820 0.034 0.000 2.440 426 A HA 0.375 4.692 4.320 -0.006 0.000 0.251 426 A C 0.592 178.174 177.584 -0.003 0.000 1.089 426 A CA 0.065 52.143 52.037 0.070 0.000 0.779 426 A CB 0.554 19.653 19.000 0.165 0.000 1.022 426 A HN 0.690 nan 8.150 nan 0.000 0.492 427 S N 1.295 116.913 115.700 -0.135 0.000 2.901 427 S HA 0.383 4.849 4.470 -0.006 0.000 0.248 427 S C 0.063 174.515 174.600 -0.247 0.000 1.021 427 S CA -0.390 57.708 58.200 -0.169 0.000 1.090 427 S CB -0.588 62.500 63.200 -0.187 0.000 1.039 427 S HN 0.578 nan 8.310 nan 0.000 0.514 428 F N 1.653 121.590 119.950 -0.022 0.000 2.220 428 F HA 0.369 4.893 4.527 -0.006 0.000 0.290 428 F C 1.542 177.328 175.800 -0.023 0.000 1.080 428 F CA 0.257 58.242 58.000 -0.026 0.000 1.318 428 F CB -0.015 38.966 39.000 -0.031 0.000 1.063 428 F HN -0.005 nan 8.300 nan 0.000 0.498 429 K N 2.319 122.825 120.400 0.177 0.000 2.319 429 K HA 0.155 4.472 4.320 -0.006 0.000 0.265 429 K C -2.081 174.548 176.600 0.049 0.000 1.000 429 K CA -1.182 55.158 56.287 0.089 0.000 0.943 429 K CB -0.352 32.185 32.500 0.063 0.000 0.950 429 K HN 0.040 nan 8.250 nan 0.000 0.485 430 P HA 0.156 nan 4.420 nan 0.000 0.276 430 P C -0.823 176.486 177.300 0.014 0.000 1.244 430 P CA -0.572 62.540 63.100 0.021 0.000 0.801 430 P CB 0.468 32.180 31.700 0.019 0.000 1.006 431 A N 0.741 123.567 122.820 0.009 0.000 2.616 431 A HA 0.374 4.691 4.320 -0.006 0.000 0.242 431 A C 0.771 178.359 177.584 0.007 0.000 0.987 431 A CA 1.733 53.773 52.037 0.006 0.000 0.800 431 A CB -1.782 17.221 19.000 0.005 0.000 0.883 431 A HN 1.126 nan 8.150 nan 0.000 0.496 432 T N 0.000 114.558 114.554 0.006 0.000 3.816 432 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 432 T CA 0.000 nan 62.100 nan 0.000 1.349 432 T CB 0.000 nan 68.868 nan 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658